Molecule SMILES: CC(C)(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.70154, 1.87262, 1.63017
Dipole moment mu (Debye): 1.7967
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 933.5274
Zero-point vibrational energy (Hartree): 0.174114
Internal energy at 0 K (Hartree): -386.133379
Internal energy at 298.15 K (Hartree): -386.12421
Enthalpy at 298.15 K (Hartree): -386.123266
Free energy at 298.15 K (Hartree): -386.166228
Heat capacity at 298.15 K (cal/mol K): 35.261
Atomization energy at 0 K (kcal/mol): -1832.522690317
Atomization energy at 298.15 K (kcal/mol): -1844.54388023
Atomization enthalpy at 298.15 K (kcal/mol): -1855.806411762
Atomization free energy at 298.15 K (kcal/mol): -1699.380968242