Molecule SMILES: COC1CC2C(C)C2C1
Rotational constants A, B, C (GHz): 2.67195, 1.25316, 1.14817
Dipole moment mu (Debye): 1.1893
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1235.6912
Zero-point vibrational energy (Hartree): 0.20685
Internal energy at 0 K (Hartree): -388.282955
Internal energy at 298.15 K (Hartree): -388.273836
Enthalpy at 298.15 K (Hartree): -388.272892
Free energy at 298.15 K (Hartree): -388.31668
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -2158.8681584021
Atomization energy at 298.15 K (kcal/mol): -2173.587637015
Atomization enthalpy at 298.15 K (kcal/mol): -2186.628529053
Atomization free energy at 298.15 K (kcal/mol): -2004.0340777061