Molecule SMILES: CNC1C(OC)C1C#N
Rotational constants A, B, C (GHz): 1.95443, 1.4196, 1.06443
Dipole moment mu (Debye): 4.2099
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1239.0612
Zero-point vibrational energy (Hartree): 0.15805
Internal energy at 0 K (Hartree): -419.177895
Internal energy at 298.15 K (Hartree): -419.167934
Enthalpy at 298.15 K (Hartree): -419.16699
Free energy at 298.15 K (Hartree): -419.213219
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -1796.076340088
Atomization energy at 298.15 K (kcal/mol): -1806.711990129
Atomization enthalpy at 298.15 K (kcal/mol): -1817.380898147
Atomization free energy at 298.15 K (kcal/mol): -1668.371355989