Molecule SMILES: COC(C)(CO)C1CC1
Rotational constants A, B, C (GHz): 1.91307, 1.40754, 1.10775
Dipole moment mu (Debye): 2.4545
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1267.3771
Zero-point vibrational energy (Hartree): 0.203824
Internal energy at 0 K (Hartree): -425.397467
Internal energy at 298.15 K (Hartree): -425.38702
Enthalpy at 298.15 K (Hartree): -425.386076
Free energy at 298.15 K (Hartree): -425.43261
Heat capacity at 298.15 K (cal/mol K): 39.205
Atomization energy at 0 K (kcal/mol): -2094.0496162471
Atomization energy at 298.15 K (kcal/mol): -2107.9351353991
Atomization enthalpy at 298.15 K (kcal/mol): -2120.976027437
Atomization free energy at 298.15 K (kcal/mol): -1939.849319641