Molecule SMILES: O=CC1CCOC11CC1
Rotational constants A, B, C (GHz): 2.23031, 1.60788, 1.08692
Dipole moment mu (Debye): 2.3926
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1141.0274
Zero-point vibrational energy (Hartree): 0.158949
Internal energy at 0 K (Hartree): -423.02508
Internal energy at 298.15 K (Hartree): -423.016647
Enthalpy at 298.15 K (Hartree): -423.015703
Free energy at 298.15 K (Hartree): -423.059105
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1861.0586620921
Atomization energy at 298.15 K (kcal/mol): -1872.6537733941
Atomization enthalpy at 298.15 K (kcal/mol): -1883.322681412
Atomization free energy at 298.15 K (kcal/mol): -1732.898733968