Molecule SMILES: O=C1CC2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.83951, 1.59789, 1.39776
Dipole moment mu (Debye): 4.5594
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 999.6324
Zero-point vibrational energy (Hartree): 0.162866
Internal energy at 0 K (Hartree): -423.091514
Internal energy at 298.15 K (Hartree): -423.084404
Enthalpy at 298.15 K (Hartree): -423.08346
Free energy at 298.15 K (Hartree): -423.123239
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1902.7465949981
Atomization energy at 298.15 K (kcal/mol): -1915.1719007071
Atomization enthalpy at 298.15 K (kcal/mol): -1925.840808725
Atomization free energy at 298.15 K (kcal/mol): -1773.1433961741