Molecule SMILES: COC1=CN=NNC1=N
Rotational constants A, B, C (GHz): 2.73302, 1.57009, 1.00359
Dipole moment mu (Debye): 1.2827
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1114.8486
Zero-point vibrational energy (Hartree): 0.113971
Internal energy at 0 K (Hartree): -450.091693
Internal energy at 298.15 K (Hartree): -450.08394
Enthalpy at 298.15 K (Hartree): -450.082996
Free energy at 298.15 K (Hartree): -450.124112
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1445.118086496
Atomization energy at 298.15 K (kcal/mol): -1453.583810415
Atomization enthalpy at 298.15 K (kcal/mol): -1461.880734413
Atomization free energy at 298.15 K (kcal/mol): -1341.715898458