Molecule SMILES: COC1=CC(=N)N=CN1
Rotational constants A, B, C (GHz): 3.14719, 1.30443, 0.92765
Dipole moment mu (Debye): 5.8507
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1207.3018
Zero-point vibrational energy (Hartree): 0.126504
Internal energy at 0 K (Hartree): -434.098261
Internal energy at 298.15 K (Hartree): -434.090225
Enthalpy at 298.15 K (Hartree): -434.089281
Free energy at 298.15 K (Hartree): -434.131029
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1597.843736952
Atomization energy at 298.15 K (kcal/mol): -1607.021056077
Atomization enthalpy at 298.15 K (kcal/mol): -1615.9109760801
Atomization free energy at 298.15 K (kcal/mol): -1488.2831755881