Molecule SMILES: O=CC1OCC11CCC1
Rotational constants A, B, C (GHz): 2.98001, 1.26471, 1.07642
Dipole moment mu (Debye): 3.8486
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1174.4172
Zero-point vibrational energy (Hartree): 0.158178
Internal energy at 0 K (Hartree): -422.996007
Internal energy at 298.15 K (Hartree): -422.987434
Enthalpy at 298.15 K (Hartree): -422.98649
Free energy at 298.15 K (Hartree): -423.030246
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1842.8150929351
Atomization energy at 298.15 K (kcal/mol): -1854.322352977
Atomization enthalpy at 298.15 K (kcal/mol): -1864.991260995
Atomization free energy at 298.15 K (kcal/mol): -1714.789451737