Molecule SMILES: O=CC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.09164, 2.14259, 1.4818
Dipole moment mu (Debye): 5.8702
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 820.57
Zero-point vibrational energy (Hartree): 0.095027
Internal energy at 0 K (Hartree): -398.595472
Internal energy at 298.15 K (Hartree): -398.588599
Enthalpy at 298.15 K (Hartree): -398.587655
Free energy at 298.15 K (Hartree): -398.626813
Heat capacity at 298.15 K (cal/mol K): 25.048
Atomization energy at 0 K (kcal/mol): -1347.404895052
Atomization energy at 298.15 K (kcal/mol): -1354.6463489121
Atomization enthalpy at 298.15 K (kcal/mol): -1361.757908409
Atomization free energy at 298.15 K (kcal/mol): -1259.807148688