Molecule SMILES: NC1=NOC(=C1)C1CN1
Rotational constants A, B, C (GHz): 5.86471, 0.96179, 0.87921
Dipole moment mu (Debye): 2.6753
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1294.9072
Zero-point vibrational energy (Hartree): 0.126372
Internal energy at 0 K (Hartree): -434.035133
Internal energy at 298.15 K (Hartree): -434.027327
Enthalpy at 298.15 K (Hartree): -434.026382
Free energy at 298.15 K (Hartree): -434.067831
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1558.2303488
Atomization energy at 298.15 K (kcal/mol): -1567.551994995
Atomization enthalpy at 298.15 K (kcal/mol): -1576.441287489
Atomization free energy at 298.15 K (kcal/mol): -1448.625861806