Molecule SMILES: CC12OC(=O)C1CC2O
Rotational constants A, B, C (GHz): 2.4152, 1.55659, 1.31853
Dipole moment mu (Debye): 5.2121
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1036.8334
Zero-point vibrational energy (Hartree): 0.134764
Internal energy at 0 K (Hartree): -458.97466
Internal energy at 298.15 K (Hartree): -458.966285
Enthalpy at 298.15 K (Hartree): -458.96534
Free energy at 298.15 K (Hartree): -459.007635
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1693.086425463
Atomization energy at 298.15 K (kcal/mol): -1702.9401992901
Atomization enthalpy at 298.15 K (kcal/mol): -1712.4224877891
Atomization free energy at 298.15 K (kcal/mol): -1577.382550989