Molecule SMILES: OCCC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.03897, 1.05187, 0.86436
Dipole moment mu (Debye): 2.7055
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1354.7726
Zero-point vibrational energy (Hartree): 0.158347
Internal energy at 0 K (Hartree): -423.014972
Internal energy at 298.15 K (Hartree): -423.00593
Enthalpy at 298.15 K (Hartree): -423.004985
Free energy at 298.15 K (Hartree): -423.049419
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1854.7158011201
Atomization energy at 298.15 K (kcal/mol): -1865.9287594411
Atomization enthalpy at 298.15 K (kcal/mol): -1876.59703995
Atomization free energy at 298.15 K (kcal/mol): -1726.820681794