Molecule SMILES: CC(=O)CC1OC1(C)C
Rotational constants A, B, C (GHz): 3.62634, 0.82336, 0.73708
Dipole moment mu (Debye): 3.2894
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1620.8851
Zero-point vibrational energy (Hartree): 0.177773
Internal energy at 0 K (Hartree): -424.242099
Internal energy at 298.15 K (Hartree): -424.231314
Enthalpy at 298.15 K (Hartree): -424.23037
Free energy at 298.15 K (Hartree): -424.279137
Heat capacity at 298.15 K (cal/mol K): 38.218
Atomization energy at 0 K (kcal/mol): -1996.8974178491
Atomization energy at 298.15 K (kcal/mol): -2008.793733471
Atomization enthalpy at 298.15 K (kcal/mol): -2020.648633499
Atomization free energy at 298.15 K (kcal/mol): -1857.2572125701