Molecule SMILES: OC12C=CC3C1C=CC23
Rotational constants A, B, C (GHz): 2.84261, 2.11543, 1.58599
Dipole moment mu (Debye): 1.3351
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 869.7136
Zero-point vibrational energy (Hartree): 0.136959
Internal energy at 0 K (Hartree): -384.638177
Internal energy at 298.15 K (Hartree): -384.631472
Enthalpy at 298.15 K (Hartree): -384.630528
Free energy at 298.15 K (Hartree): -384.668586
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1755.292020142
Atomization energy at 298.15 K (kcal/mol): -1766.1949890171
Atomization enthalpy at 298.15 K (kcal/mol): -1775.677905025
Atomization free energy at 298.15 K (kcal/mol): -1638.4900049181