Molecule SMILES: COC1=CC(=N)NC=N1
Rotational constants A, B, C (GHz): 3.99655, 1.1729, 0.91199
Dipole moment mu (Debye): 4.1414
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1232.3343
Zero-point vibrational energy (Hartree): 0.126409
Internal energy at 0 K (Hartree): -434.106257
Internal energy at 298.15 K (Hartree): -434.098274
Enthalpy at 298.15 K (Hartree): -434.097329
Free energy at 298.15 K (Hartree): -434.13905
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1602.8612989161
Atomization energy at 298.15 K (kcal/mol): -1612.071876018
Atomization enthalpy at 298.15 K (kcal/mol): -1620.961168512
Atomization free energy at 298.15 K (kcal/mol): -1493.3164252771