Molecule SMILES: Cc1c2c([nH]n1)C=CC2
Rotational constants A, B, C (GHz): 3.31653, 1.56576, 1.07776
Dipole moment mu (Debye): 2.1148
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1089.2786
Zero-point vibrational energy (Hartree): 0.138716
Internal energy at 0 K (Hartree): -380.905741
Internal energy at 298.15 K (Hartree): -380.898284
Enthalpy at 298.15 K (Hartree): -380.89734
Free energy at 298.15 K (Hartree): -380.937547
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1762.315728379
Atomization energy at 298.15 K (kcal/mol): -1772.746182977
Atomization enthalpy at 298.15 K (kcal/mol): -1782.229098985
Atomization free energy at 298.15 K (kcal/mol): -1646.030153062