Molecule SMILES: O=COCC1C2CC1C2
Rotational constants A, B, C (GHz): 4.24928, 0.85115, 0.82106
Dipole moment mu (Debye): 4.1896
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1437.9323
Zero-point vibrational energy (Hartree): 0.159813
Internal energy at 0 K (Hartree): -422.990516
Internal energy at 298.15 K (Hartree): -422.982332
Enthalpy at 298.15 K (Hartree): -422.981388
Free energy at 298.15 K (Hartree): -423.024984
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1839.3694410161
Atomization energy at 298.15 K (kcal/mol): -1851.120802059
Atomization enthalpy at 298.15 K (kcal/mol): -1861.789710077
Atomization free energy at 298.15 K (kcal/mol): -1711.487499379