Molecule SMILES: OC1CC1CNCC#N
Rotational constants A, B, C (GHz): 3.3099, 0.80496, 0.73606
Dipole moment mu (Debye): 4.7054
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1558.1668
Zero-point vibrational energy (Hartree): 0.15952
Internal energy at 0 K (Hartree): -419.181664
Internal energy at 298.15 K (Hartree): -419.172346
Enthalpy at 298.15 K (Hartree): -419.171402
Free energy at 298.15 K (Hartree): -419.216708
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1798.4414215091
Atomization energy at 298.15 K (kcal/mol): -1809.4805598371
Atomization enthalpy at 298.15 K (kcal/mol): -1820.149467855
Atomization free energy at 298.15 K (kcal/mol): -1670.56073489