Molecule SMILES: c1c2c(no1)C=CC2
Rotational constants A, B, C (GHz): 5.18276, 2.13377, 1.52568
Dipole moment mu (Debye): 3.8107
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 762.3892
Zero-point vibrational energy (Hartree): 0.098357
Internal energy at 0 K (Hartree): -361.461789
Internal energy at 298.15 K (Hartree): -361.456347
Enthalpy at 298.15 K (Hartree): -361.455403
Free energy at 298.15 K (Hartree): -361.491162
Heat capacity at 298.15 K (cal/mol K): 21.701
Atomization energy at 0 K (kcal/mol): -1400.193462168
Atomization energy at 298.15 K (kcal/mol): -1408.333508916
Atomization enthalpy at 298.15 K (kcal/mol): -1415.445068413
Atomization free energy at 298.15 K (kcal/mol): -1311.616801764