Molecule SMILES: c1c2c(c[nH]1)CC=CC2
Rotational constants A, B, C (GHz): 3.50707, 1.53334, 1.08085
Dipole moment mu (Debye): 1.8371
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1087.6529
Zero-point vibrational energy (Hartree): 0.151545
Internal energy at 0 K (Hartree): -364.868499
Internal energy at 298.15 K (Hartree): -364.861342
Enthalpy at 298.15 K (Hartree): -364.860398
Free energy at 298.15 K (Hartree): -364.900115
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1887.550209545
Atomization energy at 298.15 K (kcal/mol): -1899.0580970961
Atomization enthalpy at 298.15 K (kcal/mol): -1909.134009109
Atomization free energy at 298.15 K (kcal/mol): -1764.7680335511