Molecule SMILES: O=C1CC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.61331, 1.66284, 1.1902
Dipole moment mu (Debye): 4.679
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1402
Electronic spatial extent r2 (Bohr^2): 1041.4736
Zero-point vibrational energy (Hartree): 0.136489
Internal energy at 0 K (Hartree): -421.852186
Internal energy at 298.15 K (Hartree): -421.844597
Enthalpy at 298.15 K (Hartree): -421.843653
Free energy at 298.15 K (Hartree): -421.884886
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1752.9087409601
Atomization energy at 298.15 K (kcal/mol): -1763.2563643701
Atomization enthalpy at 298.15 K (kcal/mol): -1772.739280378
Atomization free energy at 298.15 K (kcal/mol): -1637.288325183