Molecule SMILES: O=COCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.12625, 0.90325, 0.86666
Dipole moment mu (Debye): 3.9749
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1379.6361
Zero-point vibrational energy (Hartree): 0.159449
Internal energy at 0 K (Hartree): -422.997657
Internal energy at 298.15 K (Hartree): -422.989378
Enthalpy at 298.15 K (Hartree): -422.988433
Free energy at 298.15 K (Hartree): -423.032042
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1843.8504827851
Atomization energy at 298.15 K (kcal/mol): -1855.542230473
Atomization enthalpy at 298.15 K (kcal/mol): -1866.210510982
Atomization free energy at 298.15 K (kcal/mol): -1715.916457901