Molecule SMILES: CNC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 2.65169, 1.08528, 0.84962
Dipole moment mu (Debye): 4.2748
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1368.5154
Zero-point vibrational energy (Hartree): 0.158634
Internal energy at 0 K (Hartree): -419.180735
Internal energy at 298.15 K (Hartree): -419.171136
Enthalpy at 298.15 K (Hartree): -419.170192
Free energy at 298.15 K (Hartree): -419.215925
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1797.8584656481
Atomization energy at 298.15 K (kcal/mol): -1808.721273947
Atomization enthalpy at 298.15 K (kcal/mol): -1819.390181965
Atomization free energy at 298.15 K (kcal/mol): -1670.0693953431