Molecule SMILES: COC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 3.22058, 1.1837, 1.0011
Dipole moment mu (Debye): 1.1477
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1267.4093
Zero-point vibrational energy (Hartree): 0.181195
Internal energy at 0 K (Hartree): -424.174429
Internal energy at 298.15 K (Hartree): -424.165021
Enthalpy at 298.15 K (Hartree): -424.164077
Free energy at 298.15 K (Hartree): -424.209673
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1954.433883819
Atomization energy at 298.15 K (kcal/mol): -1967.1942793341
Atomization enthalpy at 298.15 K (kcal/mol): -1979.049179362
Atomization free energy at 298.15 K (kcal/mol): -1813.667927394