Molecule SMILES: Cc1coc(n1)N=CN
Rotational constants A, B, C (GHz): 6.82857, 0.83782, 0.74982
Dipole moment mu (Debye): 4.0949
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1480.5554
Zero-point vibrational energy (Hartree): 0.124432
Internal energy at 0 K (Hartree): -434.117841
Internal energy at 298.15 K (Hartree): -434.108976
Enthalpy at 298.15 K (Hartree): -434.108032
Free energy at 298.15 K (Hartree): -434.151797
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1610.130363172
Atomization energy at 298.15 K (kcal/mol): -1618.787477336
Atomization enthalpy at 298.15 K (kcal/mol): -1627.677397339
Atomization free energy at 298.15 K (kcal/mol): -1501.3152825