Molecule SMILES: Cc1c2c(n[nH]1)C=CC2
Rotational constants A, B, C (GHz): 3.29639, 1.57729, 1.08111
Dipole moment mu (Debye): 2.7175
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1087.2853
Zero-point vibrational energy (Hartree): 0.138627
Internal energy at 0 K (Hartree): -380.907634
Internal energy at 298.15 K (Hartree): -380.899984
Enthalpy at 298.15 K (Hartree): -380.89904
Free energy at 298.15 K (Hartree): -380.940812
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1763.503602916
Atomization energy at 298.15 K (kcal/mol): -1773.8129482771
Atomization enthalpy at 298.15 K (kcal/mol): -1783.295864285
Atomization free energy at 298.15 K (kcal/mol): -1648.0789699471