Molecule SMILES: NC(C#N)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.07722, 0.93521, 0.92238
Dipole moment mu (Debye): 4.2851
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1372.3728
Zero-point vibrational energy (Hartree): 0.159066
Internal energy at 0 K (Hartree): -419.19605
Internal energy at 298.15 K (Hartree): -419.186325
Enthalpy at 298.15 K (Hartree): -419.18538
Free energy at 298.15 K (Hartree): -419.230821
Heat capacity at 298.15 K (cal/mol K): 35.587
Atomization energy at 0 K (kcal/mol): -1807.468765983
Atomization energy at 298.15 K (kcal/mol): -1818.252508148
Atomization enthalpy at 298.15 K (kcal/mol): -1828.920788657
Atomization free energy at 298.15 K (kcal/mol): -1679.416769407