Molecule SMILES: CC(C)C1OC1(C)C=O
Rotational constants A, B, C (GHz): 2.99492, 0.93934, 0.88674
Dipole moment mu (Debye): 2.7781
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1441.9725
Zero-point vibrational energy (Hartree): 0.178228
Internal energy at 0 K (Hartree): -424.23245
Internal energy at 298.15 K (Hartree): -424.221788
Enthalpy at 298.15 K (Hartree): -424.220844
Free energy at 298.15 K (Hartree): -424.268621
Heat capacity at 298.15 K (cal/mol K): 37.955
Atomization energy at 0 K (kcal/mol): -1990.842583508
Atomization energy at 298.15 K (kcal/mol): -2002.816082737
Atomization enthalpy at 298.15 K (kcal/mol): -2014.670982765
Atomization free energy at 298.15 K (kcal/mol): -1850.658327926