Molecule SMILES: CNC1(CO)CC1C#N
Rotational constants A, B, C (GHz): 2.72144, 1.1873, 0.95183
Dipole moment mu (Debye): 5.4114
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1261.477
Zero-point vibrational energy (Hartree): 0.158178
Internal energy at 0 K (Hartree): -419.189828
Internal energy at 298.15 K (Hartree): -419.179826
Enthalpy at 298.15 K (Hartree): -419.178882
Free energy at 298.15 K (Hartree): -419.224962
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -1803.564404985
Atomization energy at 298.15 K (kcal/mol): -1814.174327157
Atomization enthalpy at 298.15 K (kcal/mol): -1824.843235175
Atomization free energy at 298.15 K (kcal/mol): -1675.740194176