Molecule SMILES: CC1(O)C2CC(O)C12
Rotational constants A, B, C (GHz): 3.44525, 1.7356, 1.52967
Dipole moment mu (Debye): 2.2395
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 901.9333
Zero-point vibrational energy (Hartree): 0.152481
Internal energy at 0 K (Hartree): -384.901604
Internal energy at 298.15 K (Hartree): -384.893484
Enthalpy at 298.15 K (Hartree): -384.892539
Free energy at 298.15 K (Hartree): -384.933326
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1687.4244117561
Atomization energy at 298.15 K (kcal/mol): -1698.326753122
Atomization enthalpy at 298.15 K (kcal/mol): -1708.402665135
Atomization free energy at 298.15 K (kcal/mol): -1566.94644881