Molecule SMILES: O=CC1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 5.26101, 0.79746, 0.7534
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1521.9356
Zero-point vibrational energy (Hartree): 0.157758
Internal energy at 0 K (Hartree): -423.000452
Internal energy at 298.15 K (Hartree): -422.991532
Enthalpy at 298.15 K (Hartree): -422.990587
Free energy at 298.15 K (Hartree): -423.035639
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1845.6043704401
Atomization energy at 298.15 K (kcal/mol): -1856.893884859
Atomization enthalpy at 298.15 K (kcal/mol): -1867.562165368
Atomization free energy at 298.15 K (kcal/mol): -1718.173607774