Molecule SMILES: CNC1=CN=COC1=N
Rotational constants A, B, C (GHz): 2.78596, 1.52111, 0.99034
Dipole moment mu (Debye): 1.1932
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1145.8025
Zero-point vibrational energy (Hartree): 0.125701
Internal energy at 0 K (Hartree): -434.099664
Internal energy at 298.15 K (Hartree): -434.091381
Enthalpy at 298.15 K (Hartree): -434.090437
Free energy at 298.15 K (Hartree): -434.133032
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1598.724132079
Atomization energy at 298.15 K (kcal/mol): -1607.746456481
Atomization enthalpy at 298.15 K (kcal/mol): -1616.636376484
Atomization free energy at 298.15 K (kcal/mol): -1489.540076115