Molecule SMILES: CC1(CO1)C1(C)CO1
Rotational constants A, B, C (GHz): 3.13915, 1.96656, 1.46921
Dipole moment mu (Debye): 0.001
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 906.5489
Zero-point vibrational energy (Hartree): 0.151443
Internal energy at 0 K (Hartree): -384.902586
Internal energy at 298.15 K (Hartree): -384.894262
Enthalpy at 298.15 K (Hartree): -384.893318
Free energy at 298.15 K (Hartree): -384.935329
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1688.040625594
Atomization energy at 298.15 K (kcal/mol): -1698.814955124
Atomization enthalpy at 298.15 K (kcal/mol): -1708.891494646
Atomization free energy at 298.15 K (kcal/mol): -1568.203349337