Molecule SMILES: CC1OC2CC1C2C=O
Rotational constants A, B, C (GHz): 3.34231, 1.25159, 1.14545
Dipole moment mu (Debye): 1.4303
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1134.5992
Zero-point vibrational energy (Hartree): 0.159335
Internal energy at 0 K (Hartree): -423.014018
Internal energy at 298.15 K (Hartree): -423.006003
Enthalpy at 298.15 K (Hartree): -423.005059
Free energy at 298.15 K (Hartree): -423.046664
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1854.1171575341
Atomization energy at 298.15 K (kcal/mol): -1865.9745675981
Atomization enthalpy at 298.15 K (kcal/mol): -1876.643475616
Atomization free energy at 298.15 K (kcal/mol): -1725.0918944991