Molecule SMILES: CC(C)C(O)C1OC1C
Rotational constants A, B, C (GHz): 2.66971, 0.96599, 0.90448
Dipole moment mu (Debye): 0.8903
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1474.4865
Zero-point vibrational energy (Hartree): 0.202596
Internal energy at 0 K (Hartree): -425.412466
Internal energy at 298.15 K (Hartree): -425.40147
Enthalpy at 298.15 K (Hartree): -425.400526
Free energy at 298.15 K (Hartree): -425.448936
Heat capacity at 298.15 K (cal/mol K): 39.993
Atomization energy at 0 K (kcal/mol): -2103.4616237381
Atomization energy at 298.15 K (kcal/mol): -2117.0026404491
Atomization enthalpy at 298.15 K (kcal/mol): -2130.0435324871
Atomization free energy at 298.15 K (kcal/mol): -1950.094031575