Molecule SMILES: CC1C2C=CC3C2C13O
Rotational constants A, B, C (GHz): 2.40594, 1.93401, 1.46051
Dipole moment mu (Debye): 1.0485
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 971.8313
Zero-point vibrational energy (Hartree): 0.1596
Internal energy at 0 K (Hartree): -385.859567
Internal energy at 298.15 K (Hartree): -385.851783
Enthalpy at 298.15 K (Hartree): -385.850839
Free energy at 298.15 K (Hartree): -385.891191
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1893.8736177381
Atomization energy at 298.15 K (kcal/mol): -1905.8766098901
Atomization enthalpy at 298.15 K (kcal/mol): -1916.545517908
Atomization free energy at 298.15 K (kcal/mol): -1764.4630641771