Molecule SMILES: CC1NC1(C)C(O)C#N
Rotational constants A, B, C (GHz): 3.04831, 1.13284, 0.94987
Dipole moment mu (Debye): 3.6459
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1279.6837
Zero-point vibrational energy (Hartree): 0.157172
Internal energy at 0 K (Hartree): -419.19483
Internal energy at 298.15 K (Hartree): -419.184661
Enthalpy at 298.15 K (Hartree): -419.183717
Free energy at 298.15 K (Hartree): -419.229981
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -1806.7032050031
Atomization energy at 298.15 K (kcal/mol): -1817.2083331721
Atomization enthalpy at 298.15 K (kcal/mol): -1827.87724119
Atomization free energy at 298.15 K (kcal/mol): -1678.889661847