Molecule SMILES: CC12OC1C1NC1C2=O
Rotational constants A, B, C (GHz): 2.67475, 1.9011, 1.30404
Dipole moment mu (Debye): 3.8346
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 963.8813
Zero-point vibrational energy (Hartree): 0.123974
Internal energy at 0 K (Hartree): -437.852739
Internal energy at 298.15 K (Hartree): -437.845181
Enthalpy at 298.15 K (Hartree): -437.844237
Free energy at 298.15 K (Hartree): -437.884621
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1604.651582093
Atomization energy at 298.15 K (kcal/mol): -1614.129478029
Atomization enthalpy at 298.15 K (kcal/mol): -1623.019398032
Atomization free energy at 298.15 K (kcal/mol): -1494.895237921