Molecule SMILES: NC1(CC(CO)C1)C#N
Rotational constants A, B, C (GHz): 3.91538, 0.89696, 0.86833
Dipole moment mu (Debye): 3.8681
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1376.8051
Zero-point vibrational energy (Hartree): 0.159207
Internal energy at 0 K (Hartree): -419.19876
Internal energy at 298.15 K (Hartree): -419.189224
Enthalpy at 298.15 K (Hartree): -419.18828
Free energy at 298.15 K (Hartree): -419.233225
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1809.169315373
Atomization energy at 298.15 K (kcal/mol): -1820.0716567391
Atomization enthalpy at 298.15 K (kcal/mol): -1830.740564757
Atomization free energy at 298.15 K (kcal/mol): -1680.925301043