Molecule SMILES: CC(=O)OC1CC1O
Rotational constants A, B, C (GHz): 4.2791, 1.28344, 1.06749
Dipole moment mu (Debye): 1.2826
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1096.0266
Zero-point vibrational energy (Hartree): 0.127506
Internal energy at 0 K (Hartree): -420.887086
Internal energy at 298.15 K (Hartree): -420.878185
Enthalpy at 298.15 K (Hartree): -420.877241
Free energy at 298.15 K (Hartree): -420.922068
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1541.9810032451
Atomization energy at 298.15 K (kcal/mol): -1550.615527085
Atomization enthalpy at 298.15 K (kcal/mol): -1559.506074597
Atomization free energy at 298.15 K (kcal/mol): -1436.663657739