Molecule SMILES: CN1C=C(N)OC1=N
Rotational constants A, B, C (GHz): 4.01304, 1.79323, 1.2518
Dipole moment mu (Debye): 4.0476
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 933.3599
Zero-point vibrational energy (Hartree): 0.119203
Internal energy at 0 K (Hartree): -395.99803
Internal energy at 298.15 K (Hartree): -395.989864
Enthalpy at 298.15 K (Hartree): -395.98892
Free energy at 298.15 K (Hartree): -396.030976
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1438.795933321
Atomization energy at 298.15 K (kcal/mol): -1447.002496023
Atomization enthalpy at 298.15 K (kcal/mol): -1455.30004753
Atomization free energy at 298.15 K (kcal/mol): -1338.474186964