Molecule SMILES: OC1(CC1)C1CC2OC12
Rotational constants A, B, C (GHz): 3.14415, 1.35848, 1.13868
Dipole moment mu (Debye): 1.6951
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1111.0499
Zero-point vibrational energy (Hartree): 0.158325
Internal energy at 0 K (Hartree): -422.96263
Internal energy at 298.15 K (Hartree): -422.954417
Enthalpy at 298.15 K (Hartree): -422.953473
Free energy at 298.15 K (Hartree): -422.995471
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1821.8707250421
Atomization energy at 298.15 K (kcal/mol): -1833.6038883241
Atomization enthalpy at 298.15 K (kcal/mol): -1844.272796342
Atomization free energy at 298.15 K (kcal/mol): -1692.967826262