Molecule SMILES: C1CC1C(=O)N2CC2
Rotational constants A, B, C (GHz): 4.87282, 1.35908, 1.20051
Dipole moment mu (Debye): 2.9035
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1036.2036
Zero-point vibrational energy (Hartree): 0.142429
Internal energy at 0 K (Hartree): -363.85056
Internal energy at 298.15 K (Hartree): -363.842798
Enthalpy at 298.15 K (Hartree): -363.841853
Free energy at 298.15 K (Hartree): -363.883256
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1643.465523779
Atomization energy at 298.15 K (kcal/mol): -1653.703960623
Atomization enthalpy at 298.15 K (kcal/mol): -1663.186876631
Atomization free energy at 298.15 K (kcal/mol): -1530.232152238