Molecule SMILES: O=CC1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.2642, 1.40402, 1.32371
Dipole moment mu (Debye): 2.7414
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1002.7385
Zero-point vibrational energy (Hartree): 0.137175
Internal energy at 0 K (Hartree): -458.973128
Internal energy at 298.15 K (Hartree): -458.965934
Enthalpy at 298.15 K (Hartree): -458.964989
Free energy at 298.15 K (Hartree): -459.005453
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1692.1250816751
Atomization energy at 298.15 K (kcal/mol): -1702.719943631
Atomization enthalpy at 298.15 K (kcal/mol): -1712.20223213
Atomization free energy at 298.15 K (kcal/mol): -1576.013326351