Molecule SMILES: CC1CCC1C=O
Rotational constants A, B, C (GHz): 3.72207, 2.2633, 1.60962
Dipole moment mu (Debye): 2.9436
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 802.9428
Zero-point vibrational energy (Hartree): 0.147698
Internal energy at 0 K (Hartree): -309.720334
Internal energy at 298.15 K (Hartree): -309.712874
Enthalpy at 298.15 K (Hartree): -309.711929
Free energy at 298.15 K (Hartree): -309.752146
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1614.199759037
Atomization energy at 298.15 K (kcal/mol): -1624.627703599
Atomization enthalpy at 298.15 K (kcal/mol): -1634.111247116
Atomization free energy at 298.15 K (kcal/mol): -1503.161413978