Molecule SMILES: CC1CN2C1CCC2=O
Rotational constants A, B, C (GHz): 2.62507, 1.52054, 1.211
Dipole moment mu (Debye): 3.9757
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1105.7688
Zero-point vibrational energy (Hartree): 0.173235
Internal energy at 0 K (Hartree): -403.18088
Internal energy at 298.15 K (Hartree): -403.172823
Enthalpy at 298.15 K (Hartree): -403.171879
Free energy at 298.15 K (Hartree): -403.213758
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1946.553625797
Atomization energy at 298.15 K (kcal/mol): -1959.2732332271
Atomization enthalpy at 298.15 K (kcal/mol): -1970.53513725
Atomization free energy at 298.15 K (kcal/mol): -1810.936380717