Molecule SMILES: NC1=CC(=NO1)C1CN1
Rotational constants A, B, C (GHz): 5.84859, 0.95015, 0.86852
Dipole moment mu (Debye): 4.2077
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1305.6453
Zero-point vibrational energy (Hartree): 0.126106
Internal energy at 0 K (Hartree): -434.035585
Internal energy at 298.15 K (Hartree): -434.027681
Enthalpy at 298.15 K (Hartree): -434.026737
Free energy at 298.15 K (Hartree): -434.068469
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1558.513982868
Atomization energy at 298.15 K (kcal/mol): -1567.774133181
Atomization enthalpy at 298.15 K (kcal/mol): -1576.6640531841
Atomization free energy at 298.15 K (kcal/mol): -1449.026212548