Molecule SMILES: COC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.32313, 1.26923, 1.18292
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1148.8035
Zero-point vibrational energy (Hartree): 0.184313
Internal energy at 0 K (Hartree): -424.208648
Internal energy at 298.15 K (Hartree): -424.2006
Enthalpy at 298.15 K (Hartree): -424.199656
Free energy at 298.15 K (Hartree): -424.241173
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1975.9066142901
Atomization energy at 298.15 K (kcal/mol): -1989.5204220451
Atomization enthalpy at 298.15 K (kcal/mol): -2001.375322073
Atomization free energy at 298.15 K (kcal/mol): -1833.4344608941