Molecule SMILES: CN1CCC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.84239, 1.35938, 0.98148
Dipole moment mu (Debye): 4.3805
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1188.2833
Zero-point vibrational energy (Hartree): 0.14779
Internal energy at 0 K (Hartree): -439.149931
Internal energy at 298.15 K (Hartree): -439.141217
Enthalpy at 298.15 K (Hartree): -439.140272
Free energy at 298.15 K (Hartree): -439.183951
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1790.799616907
Atomization energy at 298.15 K (kcal/mol): -1801.329217927
Atomization enthalpy at 298.15 K (kcal/mol): -1811.404502431
Atomization free energy at 298.15 K (kcal/mol): -1669.013925205