Molecule SMILES: CC1=CNC=C1OC=N
Rotational constants A, B, C (GHz): 3.12561, 1.14406, 0.86068
Dipole moment mu (Debye): 4.7112
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1311.9383
Zero-point vibrational energy (Hartree): 0.136178
Internal energy at 0 K (Hartree): -418.038775
Internal energy at 298.15 K (Hartree): -418.02986
Enthalpy at 298.15 K (Hartree): -418.028916
Free energy at 298.15 K (Hartree): -418.073238
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1709.119907922
Atomization energy at 298.15 K (kcal/mol): -1718.634826889
Atomization enthalpy at 298.15 K (kcal/mol): -1728.117742897
Atomization free energy at 298.15 K (kcal/mol): -1594.245600346