Molecule SMILES: C1C=Cc2c(n[nH]n2)N1
Rotational constants A, B, C (GHz): 3.76322, 1.65017, 1.16354
Dipole moment mu (Debye): 1.727
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 983.2326
Zero-point vibrational energy (Hartree): 0.11735
Internal energy at 0 K (Hartree): -413.000838
Internal energy at 298.15 K (Hartree): -412.994072
Enthalpy at 298.15 K (Hartree): -412.993127
Free energy at 298.15 K (Hartree): -413.031925
Heat capacity at 298.15 K (cal/mol K): 26.344
Atomization energy at 0 K (kcal/mol): -1524.781609064
Atomization energy at 298.15 K (kcal/mol): -1533.867311875
Atomization enthalpy at 298.15 K (kcal/mol): -1542.163608364
Atomization free energy at 298.15 K (kcal/mol): -1420.79960271