Molecule SMILES: COC12C(C)C1OC2=O
Rotational constants A, B, C (GHz): 2.0844, 1.64995, 1.24682
Dipole moment mu (Debye): 3.9309
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1084.1153
Zero-point vibrational energy (Hartree): 0.133659
Internal energy at 0 K (Hartree): -458.943356
Internal energy at 298.15 K (Hartree): -458.934444
Enthalpy at 298.15 K (Hartree): -458.933499
Free energy at 298.15 K (Hartree): -458.977289
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1673.4428837271
Atomization energy at 298.15 K (kcal/mol): -1682.9596852211
Atomization enthalpy at 298.15 K (kcal/mol): -1692.44197372
Atomization free energy at 298.15 K (kcal/mol): -1558.340162875