Molecule SMILES: CC1C2C3C=CC2C13O
Rotational constants A, B, C (GHz): 3.00328, 1.60537, 1.3862
Dipole moment mu (Debye): 1.5185
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1009.3491
Zero-point vibrational energy (Hartree): 0.159368
Internal energy at 0 K (Hartree): -385.83831
Internal energy at 298.15 K (Hartree): -385.830534
Enthalpy at 298.15 K (Hartree): -385.829589
Free energy at 298.15 K (Hartree): -385.869984
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1880.534658925
Atomization energy at 298.15 K (kcal/mol): -1892.5426711491
Atomization enthalpy at 298.15 K (kcal/mol): -1903.210951658
Atomization free energy at 298.15 K (kcal/mol): -1751.1554808141