Molecule SMILES: CNC1(C)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.19869, 1.28685, 1.22471
Dipole moment mu (Debye): 3.8722
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1176.2017
Zero-point vibrational energy (Hartree): 0.157424
Internal energy at 0 K (Hartree): -419.192651
Internal energy at 298.15 K (Hartree): -419.182533
Enthalpy at 298.15 K (Hartree): -419.181589
Free energy at 298.15 K (Hartree): -419.227484
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -1805.3358628921
Atomization energy at 298.15 K (kcal/mol): -1815.87299402
Atomization enthalpy at 298.15 K (kcal/mol): -1826.541902038
Atomization free energy at 298.15 K (kcal/mol): -1677.322771874