Molecule SMILES: OC1(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 4.32343, 1.86649, 1.51758
Dipole moment mu (Debye): 1.3176
Isotropic polarizability alpha (Bohr^3): 58.72
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 809.0377
Zero-point vibrational energy (Hartree): 0.105955
Internal energy at 0 K (Hartree): -419.609318
Internal energy at 298.15 K (Hartree): -419.602682
Enthalpy at 298.15 K (Hartree): -419.601737
Free energy at 298.15 K (Hartree): -419.639994
Heat capacity at 298.15 K (cal/mol K): 25.674
Atomization energy at 0 K (kcal/mol): -1368.021703247
Atomization energy at 298.15 K (kcal/mol): -1376.300429484
Atomization enthalpy at 298.15 K (kcal/mol): -1384.004357477
Atomization free energy at 298.15 K (kcal/mol): -1273.373265759