Molecule SMILES: [O-]C(=O)C1C[NH+]2CC1C2
Rotational constants A, B, C (GHz): 3.49031, 1.33883, 1.25158
Dipole moment mu (Debye): 12.4995
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1042.6403
Zero-point vibrational energy (Hartree): 0.151159
Internal energy at 0 K (Hartree): -439.039805
Internal energy at 298.15 K (Hartree): -439.032721
Enthalpy at 298.15 K (Hartree): -439.031777
Free energy at 298.15 K (Hartree): -439.07177
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1721.6945607731
Atomization energy at 298.15 K (kcal/mol): -1733.247001463
Atomization enthalpy at 298.15 K (kcal/mol): -1743.322913476
Atomization free energy at 298.15 K (kcal/mol): -1598.6193380761