Molecule SMILES: OC1C=CC2=CCCC12
Rotational constants A, B, C (GHz): 2.86255, 1.6142, 1.17808
Dipole moment mu (Debye): 1.3919
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1069.684
Zero-point vibrational energy (Hartree): 0.161988
Internal energy at 0 K (Hartree): -385.91009
Internal energy at 298.15 K (Hartree): -385.902622
Enthalpy at 298.15 K (Hartree): -385.901678
Free energy at 298.15 K (Hartree): -385.941809
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1925.5772549451
Atomization energy at 298.15 K (kcal/mol): -1937.7785399411
Atomization enthalpy at 298.15 K (kcal/mol): -1948.447447959
Atomization free energy at 298.15 K (kcal/mol): -1796.226314739