Molecule SMILES: C1Cn2c1c(nn2)N
Rotational constants A, B, C (GHz): 4.30024, 2.0528, 1.4179
Dipole moment mu (Debye): 4.7079
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 832.1955
Zero-point vibrational energy (Hartree): 0.110094
Internal energy at 0 K (Hartree): -374.858463
Internal energy at 298.15 K (Hartree): -374.851887
Enthalpy at 298.15 K (Hartree): -374.850943
Free energy at 298.15 K (Hartree): -374.889211
Heat capacity at 298.15 K (cal/mol K): 24.505
Atomization energy at 0 K (kcal/mol): -1339.288066137
Atomization energy at 298.15 K (kcal/mol): -1347.603815405
Atomization enthalpy at 298.15 K (kcal/mol): -1355.308370907
Atomization free energy at 298.15 K (kcal/mol): -1244.220452637