Molecule SMILES: CN1C=C(N=N1)C1CO1
Rotational constants A, B, C (GHz): 4.6659, 1.01635, 0.8873
Dipole moment mu (Debye): 3.5374
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1290.832
Zero-point vibrational energy (Hartree): 0.12492
Internal energy at 0 K (Hartree): -434.04117
Internal energy at 298.15 K (Hartree): -434.033067
Enthalpy at 298.15 K (Hartree): -434.032123
Free energy at 298.15 K (Hartree): -434.07493
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1562.018620633
Atomization energy at 298.15 K (kcal/mol): -1571.153896655
Atomization enthalpy at 298.15 K (kcal/mol): -1580.043816658
Atomization free energy at 298.15 K (kcal/mol): -1453.080548197