Molecule SMILES: COC12CC1CC2O
Rotational constants A, B, C (GHz): 3.03879, 1.9256, 1.47393
Dipole moment mu (Debye): 1.1442
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 917.0969
Zero-point vibrational energy (Hartree): 0.152636
Internal energy at 0 K (Hartree): -384.893394
Internal energy at 298.15 K (Hartree): -384.885165
Enthalpy at 298.15 K (Hartree): -384.88422
Free energy at 298.15 K (Hartree): -384.925916
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1682.2725628661
Atomization energy at 298.15 K (kcal/mol): -1693.106505751
Atomization enthalpy at 298.15 K (kcal/mol): -1703.182417764
Atomization free energy at 298.15 K (kcal/mol): -1562.29660712