Molecule SMILES: CN=C1NCCOC1=N
Rotational constants A, B, C (GHz): 2.94441, 1.43301, 0.99871
Dipole moment mu (Debye): 3.7265
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1180.8142
Zero-point vibrational energy (Hartree): 0.149201
Internal energy at 0 K (Hartree): -435.274705
Internal energy at 298.15 K (Hartree): -435.266154
Enthalpy at 298.15 K (Hartree): -435.26521
Free energy at 298.15 K (Hartree): -435.308456
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1708.221315034
Atomization energy at 298.15 K (kcal/mol): -1718.852572512
Atomization enthalpy at 298.15 K (kcal/mol): -1728.928484525
Atomization free energy at 298.15 K (kcal/mol): -1585.906633245