Molecule SMILES: COC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.44788, 1.68601, 1.40148
Dipole moment mu (Debye): 1.8362
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 954.2446
Zero-point vibrational energy (Hartree): 0.151976
Internal energy at 0 K (Hartree): -384.891617
Internal energy at 298.15 K (Hartree): -384.883145
Enthalpy at 298.15 K (Hartree): -384.882201
Free energy at 298.15 K (Hartree): -384.924464
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1681.1574793731
Atomization energy at 298.15 K (kcal/mol): -1691.8389375711
Atomization enthalpy at 298.15 K (kcal/mol): -1701.915477093
Atomization free energy at 298.15 K (kcal/mol): -1561.385464052