Molecule SMILES: CN=c1n(c(no1)N)C
Rotational constants A, B, C (GHz): 3.35583, 1.29757, 0.94857
Dipole moment mu (Debye): 4.3931
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1217.4995
Zero-point vibrational energy (Hartree): 0.135528
Internal energy at 0 K (Hartree): -451.316959
Internal energy at 298.15 K (Hartree): -451.307375
Enthalpy at 298.15 K (Hartree): -451.306431
Free energy at 298.15 K (Hartree): -451.352467
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1586.131908976
Atomization energy at 298.15 K (kcal/mol): -1595.225769404
Atomization enthalpy at 298.15 K (kcal/mol): -1604.708685412
Atomization free energy at 298.15 K (kcal/mol): -1471.297134467