Molecule SMILES: OC12C[NH2+]C1[C-]2C=O
Rotational constants A, B, C (GHz): 2.99073, 1.48212, 1.16769
Dipole moment mu (Debye): 2.4676
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1032.6697
Zero-point vibrational energy (Hartree): 0.115763
Internal energy at 0 K (Hartree): -399.736658
Internal energy at 298.15 K (Hartree): -399.727641
Enthalpy at 298.15 K (Hartree): -399.726697
Free energy at 298.15 K (Hartree): -399.770921
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1435.657760812
Atomization energy at 298.15 K (kcal/mol): -1443.3309408641
Atomization enthalpy at 298.15 K (kcal/mol): -1451.628492371
Atomization free energy at 298.15 K (kcal/mol): -1336.522633974