Molecule SMILES: COC1CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.62942, 1.49587, 1.16883
Dipole moment mu (Debye): 2.0048
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1137.5975
Zero-point vibrational energy (Hartree): 0.183362
Internal energy at 0 K (Hartree): -424.20984
Internal energy at 298.15 K (Hartree): -424.201432
Enthalpy at 298.15 K (Hartree): -424.200487
Free energy at 298.15 K (Hartree): -424.242545
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -1976.6546050181
Atomization energy at 298.15 K (kcal/mol): -1990.042509533
Atomization enthalpy at 298.15 K (kcal/mol): -2001.896782052
Atomization free energy at 298.15 K (kcal/mol): -1834.295403242