Molecule SMILES: N=C1NC2COC12C#N
Rotational constants A, B, C (GHz): 2.26582, 1.82556, 1.29698
Dipole moment mu (Debye): 6.7364
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 976.9996
Zero-point vibrational energy (Hartree): 0.101611
Internal energy at 0 K (Hartree): -432.830828
Internal energy at 298.15 K (Hartree): -432.823354
Enthalpy at 298.15 K (Hartree): -432.82241
Free energy at 298.15 K (Hartree): -432.86289
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1430.369742469
Atomization energy at 298.15 K (kcal/mol): -1438.122616164
Atomization enthalpy at 298.15 K (kcal/mol): -1445.826544157
Atomization free energy at 298.15 K (kcal/mol): -1333.737121523