Molecule SMILES: COC1CN=CNC1=N
Rotational constants A, B, C (GHz): 2.35437, 1.62873, 1.19179
Dipole moment mu (Debye): 2.3432
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1087.884
Zero-point vibrational energy (Hartree): 0.149213
Internal energy at 0 K (Hartree): -435.275107
Internal energy at 298.15 K (Hartree): -435.266553
Enthalpy at 298.15 K (Hartree): -435.265608
Free energy at 298.15 K (Hartree): -435.308524
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1708.473573652
Atomization energy at 298.15 K (kcal/mol): -1719.102948603
Atomization enthalpy at 298.15 K (kcal/mol): -1729.178233107
Atomization free energy at 298.15 K (kcal/mol): -1585.949303857