Molecule SMILES: OC1(C=O)C2C3NC3C12
Rotational constants A, B, C (GHz): 3.72405, 1.39828, 1.18589
Dipole moment mu (Debye): 4.4028
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1021.8532
Zero-point vibrational energy (Hartree): 0.123236
Internal energy at 0 K (Hartree): -437.798117
Internal energy at 298.15 K (Hartree): -437.790733
Enthalpy at 298.15 K (Hartree): -437.789789
Free energy at 298.15 K (Hartree): -437.829867
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1570.3757854951
Atomization energy at 298.15 K (kcal/mol): -1579.962867997
Atomization enthalpy at 298.15 K (kcal/mol): -1588.852788
Atomization free energy at 298.15 K (kcal/mol): -1460.536610135