Molecule SMILES: Cc1c2c(c[nH]1)C=CC2
Rotational constants A, B, C (GHz): 3.20687, 1.56403, 1.06516
Dipole moment mu (Debye): 1.8782
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1114.2674
Zero-point vibrational energy (Hartree): 0.149961
Internal energy at 0 K (Hartree): -364.865384
Internal energy at 298.15 K (Hartree): -364.857598
Enthalpy at 298.15 K (Hartree): -364.856654
Free energy at 298.15 K (Hartree): -364.897638
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1885.5955190101
Atomization energy at 298.15 K (kcal/mol): -1896.7087034001
Atomization enthalpy at 298.15 K (kcal/mol): -1906.784615413
Atomization free energy at 298.15 K (kcal/mol): -1763.213693758