Molecule SMILES: CC1(C=O)C2C3NC3C12
Rotational constants A, B, C (GHz): 4.02874, 1.23683, 1.097
Dipole moment mu (Debye): 4.5719
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1114.8402
Zero-point vibrational energy (Hartree): 0.146667
Internal energy at 0 K (Hartree): -401.861087
Internal energy at 298.15 K (Hartree): -401.853115
Enthalpy at 298.15 K (Hartree): -401.852171
Free energy at 298.15 K (Hartree): -401.893399
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1746.2232600741
Atomization energy at 298.15 K (kcal/mol): -1757.219100281
Atomization enthalpy at 298.15 K (kcal/mol): -1767.295012294
Atomization free energy at 298.15 K (kcal/mol): -1623.621806672