Molecule SMILES: CC(C#N)N1CC(O)C1
Rotational constants A, B, C (GHz): 3.04944, 1.05401, 0.91028
Dipole moment mu (Debye): 3.1577
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1318.7803
Zero-point vibrational energy (Hartree): 0.158616
Internal energy at 0 K (Hartree): -419.190772
Internal energy at 298.15 K (Hartree): -419.181408
Enthalpy at 298.15 K (Hartree): -419.180464
Free energy at 298.15 K (Hartree): -419.22523
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -1804.156773481
Atomization energy at 298.15 K (kcal/mol): -1815.167046395
Atomization enthalpy at 298.15 K (kcal/mol): -1825.835954413
Atomization free energy at 298.15 K (kcal/mol): -1675.9083665881