Molecule SMILES: CC12COC3CC1CC23
Rotational constants A, B, C (GHz): 2.44575, 2.14343, 1.54709
Dipole moment mu (Debye): 1.6297
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 951.7464
Zero-point vibrational energy (Hartree): 0.185985
Internal energy at 0 K (Hartree): -387.087743
Internal energy at 298.15 K (Hartree): -387.080747
Enthalpy at 298.15 K (Hartree): -387.079802
Free energy at 298.15 K (Hartree): -387.118539
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -2036.713491408
Atomization energy at 298.15 K (kcal/mol): -2050.98806614
Atomization enthalpy at 298.15 K (kcal/mol): -2062.842338659
Atomization free energy at 298.15 K (kcal/mol): -1893.412398623