Molecule SMILES: CC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.72727, 1.97535, 1.75329
Dipole moment mu (Debye): 2.534
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 807.6636
Zero-point vibrational energy (Hartree): 0.131069
Internal energy at 0 K (Hartree): -346.593786
Internal energy at 298.15 K (Hartree): -346.587064
Enthalpy at 298.15 K (Hartree): -346.58612
Free energy at 298.15 K (Hartree): -346.624324
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1631.2843190711
Atomization energy at 298.15 K (kcal/mol): -1641.2874400401
Atomization enthalpy at 298.15 K (kcal/mol): -1650.177987552
Atomization free energy at 298.15 K (kcal/mol): -1523.6903709131