Molecule SMILES: COC1=COC(=N)N1C
Rotational constants A, B, C (GHz): 3.29622, 1.31416, 0.9509
Dipole moment mu (Debye): 4.2237
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1205.6267
Zero-point vibrational energy (Hartree): 0.135193
Internal energy at 0 K (Hartree): -455.152911
Internal energy at 298.15 K (Hartree): -455.143603
Enthalpy at 298.15 K (Hartree): -455.142659
Free energy at 298.15 K (Hartree): -455.187978
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1644.0654223831
Atomization energy at 298.15 K (kcal/mol): -1653.333102804
Atomization enthalpy at 298.15 K (kcal/mol): -1662.816018812
Atomization free energy at 298.15 K (kcal/mol): -1529.314106571