Molecule SMILES: COC1CC1
Rotational constants A, B, C (GHz): 13.06284, 3.49477, 3.12333
Dipole moment mu (Debye): 1.0906
Isotropic polarizability alpha (Bohr^3): 46.29
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 452.0432
Zero-point vibrational energy (Hartree): 0.113725
Internal energy at 0 K (Hartree): -232.3174
Internal energy at 298.15 K (Hartree): -232.311743
Enthalpy at 298.15 K (Hartree): -232.310798
Free energy at 298.15 K (Hartree): -232.345925
Heat capacity at 298.15 K (cal/mol K): 19.738
Atomization energy at 0 K (kcal/mol): -1169.393769441
Atomization energy at 298.15 K (kcal/mol): -1177.397646736
Atomization enthalpy at 298.15 K (kcal/mol): -1184.510461251
Atomization free energy at 298.15 K (kcal/mol): -1087.918000881