Molecule SMILES: CC(O)C(C)C1OC1C
Rotational constants A, B, C (GHz): 2.41083, 1.10466, 0.9385
Dipole moment mu (Debye): 1.4807
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1398.0725
Zero-point vibrational energy (Hartree): 0.202636
Internal energy at 0 K (Hartree): -425.415092
Internal energy at 298.15 K (Hartree): -425.404128
Enthalpy at 298.15 K (Hartree): -425.403184
Free energy at 298.15 K (Hartree): -425.451533
Heat capacity at 298.15 K (cal/mol K): 39.994
Atomization energy at 0 K (kcal/mol): -2105.1094623721
Atomization energy at 298.15 K (kcal/mol): -2118.6705593711
Atomization enthalpy at 298.15 K (kcal/mol): -2131.711451409
Atomization free energy at 298.15 K (kcal/mol): -1951.723672448