Molecule SMILES: CC(O)(C=O)C1CC1O
Rotational constants A, B, C (GHz): 2.21232, 1.391, 1.21126
Dipole moment mu (Debye): 3.0338
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1140.7147
Zero-point vibrational energy (Hartree): 0.156036
Internal energy at 0 K (Hartree): -460.152535
Internal energy at 298.15 K (Hartree): -460.142828
Enthalpy at 298.15 K (Hartree): -460.141884
Free energy at 298.15 K (Hartree): -460.187267
Heat capacity at 298.15 K (cal/mol K): 36.094
Atomization energy at 0 K (kcal/mol): -1804.3619689241
Atomization energy at 298.15 K (kcal/mol): -1815.157006251
Atomization enthalpy at 298.15 K (kcal/mol): -1825.825914269
Atomization free energy at 298.15 K (kcal/mol): -1676.3896659911