Molecule SMILES: c1cc(n2c1CC=C2)N
Rotational constants A, B, C (GHz): 3.16908, 1.7003, 1.1197
Dipole moment mu (Debye): 1.0003
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1050.4125
Zero-point vibrational energy (Hartree): 0.138829
Internal energy at 0 K (Hartree): -380.909296
Internal energy at 298.15 K (Hartree): -380.901769
Enthalpy at 298.15 K (Hartree): -380.900824
Free energy at 298.15 K (Hartree): -380.941295
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1764.546522874
Atomization energy at 298.15 K (kcal/mol): -1774.9330518421
Atomization enthalpy at 298.15 K (kcal/mol): -1784.415340341
Atomization free energy at 298.15 K (kcal/mol): -1648.3820567941