Molecule SMILES: CC12C=CCC1C2C=O
Rotational constants A, B, C (GHz): 2.26778, 1.48422, 1.16819
Dipole moment mu (Debye): 3.5241
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1139.6413
Zero-point vibrational energy (Hartree): 0.158968
Internal energy at 0 K (Hartree): -385.903042
Internal energy at 298.15 K (Hartree): -385.894658
Enthalpy at 298.15 K (Hartree): -385.893714
Free energy at 298.15 K (Hartree): -385.935905
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1921.1545715131
Atomization energy at 298.15 K (kcal/mol): -1932.7810582651
Atomization enthalpy at 298.15 K (kcal/mol): -1943.449966283
Atomization free energy at 298.15 K (kcal/mol): -1792.5215016031