Molecule SMILES: O=COCC1CC=CC1
Rotational constants A, B, C (GHz): 4.08384, 0.83678, 0.76631
Dipole moment mu (Debye): 4.0716
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1488.4301
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -423.060486
Internal energy at 298.15 K (Hartree): -423.051743
Enthalpy at 298.15 K (Hartree): -423.050799
Free energy at 298.15 K (Hartree): -423.095496
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1883.2762457461
Atomization energy at 298.15 K (kcal/mol): -1894.676829258
Atomization enthalpy at 298.15 K (kcal/mol): -1905.345737276
Atomization free energy at 298.15 K (kcal/mol): -1755.7344139871