Molecule SMILES: COC(=N)N1C=CC=N1
Rotational constants A, B, C (GHz): 4.50384, 1.13637, 0.92633
Dipole moment mu (Debye): 1.4625
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1228.5174
Zero-point vibrational energy (Hartree): 0.125783
Internal energy at 0 K (Hartree): -434.08487
Internal energy at 298.15 K (Hartree): -434.076805
Enthalpy at 298.15 K (Hartree): -434.07586
Free energy at 298.15 K (Hartree): -434.118259
Heat capacity at 298.15 K (cal/mol K): 29.107
Atomization energy at 0 K (kcal/mol): -1589.440763933
Atomization energy at 298.15 K (kcal/mol): -1598.599885297
Atomization enthalpy at 298.15 K (kcal/mol): -1607.489177791
Atomization free energy at 298.15 K (kcal/mol): -1480.269885658