Molecule SMILES: OC1CC(=O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.80044, 1.50254, 1.10609
Dipole moment mu (Debye): 2.5176
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1076.0078
Zero-point vibrational energy (Hartree): 0.135298
Internal energy at 0 K (Hartree): -458.974504
Internal energy at 298.15 K (Hartree): -458.966286
Enthalpy at 298.15 K (Hartree): -458.965342
Free energy at 298.15 K (Hartree): -459.007042
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1692.9885340591
Atomization energy at 298.15 K (kcal/mol): -1702.9408267991
Atomization enthalpy at 298.15 K (kcal/mol): -1712.4237428071
Atomization free energy at 298.15 K (kcal/mol): -1577.010438152