Molecule SMILES: c1c(c2n(n1)CC=C2)N
Rotational constants A, B, C (GHz): 3.34528, 1.64177, 1.11058
Dipole moment mu (Debye): 2.6232
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1040.8662
Zero-point vibrational energy (Hartree): 0.127882
Internal energy at 0 K (Hartree): -396.949747
Internal energy at 298.15 K (Hartree): -396.942493
Enthalpy at 298.15 K (Hartree): -396.941549
Free energy at 298.15 K (Hartree): -396.981381
Heat capacity at 298.15 K (cal/mol K): 28.079
Atomization energy at 0 K (kcal/mol): -1641.325718089
Atomization energy at 298.15 K (kcal/mol): -1650.9943767611
Atomization enthalpy at 298.15 K (kcal/mol): -1659.884296764
Atomization free energy at 298.15 K (kcal/mol): -1531.309585191