Molecule SMILES: c1c(cn2c1CC=C2)N
Rotational constants A, B, C (GHz): 5.01452, 1.23862, 1.00076
Dipole moment mu (Debye): 1.338
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1151.3367
Zero-point vibrational energy (Hartree): 0.13873
Internal energy at 0 K (Hartree): -380.907546
Internal energy at 298.15 K (Hartree): -380.900077
Enthalpy at 298.15 K (Hartree): -380.899133
Free energy at 298.15 K (Hartree): -380.939119
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1763.448382124
Atomization energy at 298.15 K (kcal/mol): -1773.871306614
Atomization enthalpy at 298.15 K (kcal/mol): -1783.354222622
Atomization free energy at 298.15 K (kcal/mol): -1647.01659721