Molecule SMILES: O=CC1C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.26235, 1.65928, 1.1956
Dipole moment mu (Debye): 4.8022
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1058.9606
Zero-point vibrational energy (Hartree): 0.134503
Internal energy at 0 K (Hartree): -421.806384
Internal energy at 298.15 K (Hartree): -421.798125
Enthalpy at 298.15 K (Hartree): -421.797181
Free energy at 298.15 K (Hartree): -421.839878
Heat capacity at 298.15 K (cal/mol K): 30.192
Atomization energy at 0 K (kcal/mol): -1724.1675737421
Atomization energy at 298.15 K (kcal/mol): -1734.0947661221
Atomization enthalpy at 298.15 K (kcal/mol): -1743.57768213
Atomization free energy at 298.15 K (kcal/mol): -1609.0454001111