Molecule SMILES: C[NH2+]C12COC1[C-]2C=O
Rotational constants A, B, C (GHz): 2.24413, 1.31937, 0.97079
Dipole moment mu (Debye): 11.9434
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1248.7683
Zero-point vibrational energy (Hartree): 0.146047
Internal energy at 0 K (Hartree): -438.941668
Internal energy at 298.15 K (Hartree): -438.932617
Enthalpy at 298.15 K (Hartree): -438.931673
Free energy at 298.15 K (Hartree): -438.976004
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1660.1127100401
Atomization energy at 298.15 K (kcal/mol): -1670.430840527
Atomization enthalpy at 298.15 K (kcal/mol): -1680.50675254
Atomization free energy at 298.15 K (kcal/mol): -1538.525311182