Molecule SMILES: CN=C(c1cnon1)N
Rotational constants A, B, C (GHz): 4.49703, 1.04951, 0.85592
Dipole moment mu (Debye): 3.6855
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1281.71
Zero-point vibrational energy (Hartree): 0.112549
Internal energy at 0 K (Hartree): -450.092126
Internal energy at 298.15 K (Hartree): -450.083763
Enthalpy at 298.15 K (Hartree): -450.082819
Free energy at 298.15 K (Hartree): -450.125485
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1445.389797893
Atomization energy at 298.15 K (kcal/mol): -1453.472741322
Atomization enthalpy at 298.15 K (kcal/mol): -1461.76966532
Atomization free energy at 298.15 K (kcal/mol): -1342.577468315