Molecule SMILES: COCC1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.65817, 0.8444, 0.81056
Dipole moment mu (Debye): 3.8179
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1462.8034
Zero-point vibrational energy (Hartree): 0.158676
Internal energy at 0 K (Hartree): -422.972623
Internal energy at 298.15 K (Hartree): -422.963962
Enthalpy at 298.15 K (Hartree): -422.963018
Free energy at 298.15 K (Hartree): -423.006814
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1828.1414224791
Atomization energy at 298.15 K (kcal/mol): -1839.593461729
Atomization enthalpy at 298.15 K (kcal/mol): -1850.262369747
Atomization free energy at 298.15 K (kcal/mol): -1700.0856608491