Molecule SMILES: OC12C3CC1C3NC2=O
Rotational constants A, B, C (GHz): 2.99497, 1.93709, 1.37116
Dipole moment mu (Debye): 3.2737
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 910.8497
Zero-point vibrational energy (Hartree): 0.125963
Internal energy at 0 K (Hartree): -437.872053
Internal energy at 298.15 K (Hartree): -437.865205
Enthalpy at 298.15 K (Hartree): -437.86426
Free energy at 298.15 K (Hartree): -437.902884
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1616.7712909191
Atomization energy at 298.15 K (kcal/mol): -1626.6947182451
Atomization enthalpy at 298.15 K (kcal/mol): -1635.584010739
Atomization free energy at 298.15 K (kcal/mol): -1506.3554347881