Molecule SMILES: CC1C2C1C(C=O)C2O
Rotational constants A, B, C (GHz): 3.07854, 1.26253, 1.09975
Dipole moment mu (Debye): 2.8956
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1164.791
Zero-point vibrational energy (Hartree): 0.158161
Internal energy at 0 K (Hartree): -423.000836
Internal energy at 298.15 K (Hartree): -422.992046
Enthalpy at 298.15 K (Hartree): -422.991102
Free energy at 298.15 K (Hartree): -423.034538
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1845.8453338961
Atomization energy at 298.15 K (kcal/mol): -1857.2164244851
Atomization enthalpy at 298.15 K (kcal/mol): -1867.8853325031
Atomization free energy at 298.15 K (kcal/mol): -1717.4827203651