Molecule SMILES: C1c2c(non2)N=C1N
Rotational constants A, B, C (GHz): 5.1332, 1.31312, 1.0526
Dipole moment mu (Debye): 7.6427
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1033.7807
Zero-point vibrational energy (Hartree): 0.09107
Internal energy at 0 K (Hartree): -448.898127
Internal energy at 298.15 K (Hartree): -448.891237
Enthalpy at 298.15 K (Hartree): -448.890293
Free energy at 298.15 K (Hartree): -448.929377
Heat capacity at 298.15 K (cal/mol K): 26.237
Atomization energy at 0 K (kcal/mol): -1323.996299316
Atomization energy at 298.15 K (kcal/mol): -1331.226458014
Atomization enthalpy at 298.15 K (kcal/mol): -1338.337390002
Atomization free energy at 298.15 K (kcal/mol): -1233.231515029