Molecule SMILES: C1C=Cc2c1c([nH]n2)N
Rotational constants A, B, C (GHz): 3.35511, 1.59211, 1.08915
Dipole moment mu (Debye): 3.4385
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1053.3914
Zero-point vibrational energy (Hartree): 0.12793
Internal energy at 0 K (Hartree): -396.952398
Internal energy at 298.15 K (Hartree): -396.945037
Enthalpy at 298.15 K (Hartree): -396.944093
Free energy at 298.15 K (Hartree): -396.983917
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1642.9892444481
Atomization energy at 298.15 K (kcal/mol): -1652.5907596571
Atomization enthalpy at 298.15 K (kcal/mol): -1661.48067966
Atomization free energy at 298.15 K (kcal/mol): -1532.9009480151