Molecule SMILES: NC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 4.69804, 1.07957, 0.96717
Dipole moment mu (Debye): 4.9425
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1179.2189
Zero-point vibrational energy (Hartree): 0.130264
Internal energy at 0 K (Hartree): -379.898161
Internal energy at 298.15 K (Hartree): -379.889718
Enthalpy at 298.15 K (Hartree): -379.888773
Free energy at 298.15 K (Hartree): -379.931918
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1524.731408344
Atomization energy at 298.15 K (kcal/mol): -1533.6533313061
Atomization enthalpy at 298.15 K (kcal/mol): -1542.543251309
Atomization free energy at 298.15 K (kcal/mol): -1418.541197819