Molecule SMILES: NC1=C(ON=N1)C1CN1
Rotational constants A, B, C (GHz): 3.17951, 1.32379, 1.00394
Dipole moment mu (Debye): 3.2422
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1137.7201
Zero-point vibrational energy (Hartree): 0.113466
Internal energy at 0 K (Hartree): -450.069937
Internal energy at 298.15 K (Hartree): -450.061879
Enthalpy at 298.15 K (Hartree): -450.060935
Free energy at 298.15 K (Hartree): -450.103436
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1431.466000692
Atomization energy at 298.15 K (kcal/mol): -1439.740334366
Atomization enthalpy at 298.15 K (kcal/mol): -1448.037258364
Atomization free energy at 298.15 K (kcal/mol): -1328.741522374