Molecule SMILES: C1CC1N2CCC2=O
Rotational constants A, B, C (GHz): 3.74897, 1.70682, 1.2755
Dipole moment mu (Debye): 3.4207
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 965.272
Zero-point vibrational energy (Hartree): 0.14294
Internal energy at 0 K (Hartree): -363.869335
Internal energy at 298.15 K (Hartree): -363.861756
Enthalpy at 298.15 K (Hartree): -363.860812
Free energy at 298.15 K (Hartree): -363.902076
Heat capacity at 298.15 K (cal/mol K): 27.683
Atomization energy at 0 K (kcal/mol): -1655.247005254
Atomization energy at 298.15 K (kcal/mol): -1665.600276245
Atomization enthalpy at 298.15 K (kcal/mol): -1675.083819762
Atomization free energy at 298.15 K (kcal/mol): -1542.041871618