Molecule SMILES: CC12C=CC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.2286, 2.0389, 1.626
Dipole moment mu (Debye): 1.4197
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 943.301
Zero-point vibrational energy (Hartree): 0.160287
Internal energy at 0 K (Hartree): -385.88503
Internal energy at 298.15 K (Hartree): -385.877531
Enthalpy at 298.15 K (Hartree): -385.876587
Free energy at 298.15 K (Hartree): -385.916195
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1909.851879405
Atomization energy at 298.15 K (kcal/mol): -1922.0337116221
Atomization enthalpy at 298.15 K (kcal/mol): -1932.70261964
Atomization free energy at 298.15 K (kcal/mol): -1780.1532992131