Molecule SMILES: COC1CC2CC1C2O
Rotational constants A, B, C (GHz): 3.28082, 1.17292, 1.06288
Dipole moment mu (Debye): 1.9204
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1229.5781
Zero-point vibrational energy (Hartree): 0.183431
Internal energy at 0 K (Hartree): -424.199281
Internal energy at 298.15 K (Hartree): -424.190795
Enthalpy at 298.15 K (Hartree): -424.189851
Free energy at 298.15 K (Hartree): -424.232166
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1970.0287374871
Atomization energy at 298.15 K (kcal/mol): -1983.3676963001
Atomization enthalpy at 298.15 K (kcal/mol): -1995.222596328
Atomization free energy at 298.15 K (kcal/mol): -1827.7824873311