Molecule SMILES: CC12OC1(C)C1(O)CC21
Rotational constants A, B, C (GHz): 2.45144, 1.65426, 1.32177
Dipole moment mu (Debye): 3.0052
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1054.6295
Zero-point vibrational energy (Hartree): 0.156476
Internal energy at 0 K (Hartree): -422.977482
Internal energy at 298.15 K (Hartree): -422.968463
Enthalpy at 298.15 K (Hartree): -422.967519
Free energy at 298.15 K (Hartree): -423.010395
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1831.1904887101
Atomization energy at 298.15 K (kcal/mol): -1842.4178797381
Atomization enthalpy at 298.15 K (kcal/mol): -1853.086787756
Atomization free energy at 298.15 K (kcal/mol): -1702.3327705781