Molecule SMILES: OCC1CCN1CC#N
Rotational constants A, B, C (GHz): 2.23406, 1.34422, 0.95459
Dipole moment mu (Debye): 4.6767
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1252.0849
Zero-point vibrational energy (Hartree): 0.159472
Internal energy at 0 K (Hartree): -419.189804
Internal energy at 298.15 K (Hartree): -419.180713
Enthalpy at 298.15 K (Hartree): -419.179769
Free energy at 298.15 K (Hartree): -419.224308
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1803.549344769
Atomization energy at 298.15 K (kcal/mol): -1814.7309276401
Atomization enthalpy at 298.15 K (kcal/mol): -1825.399835658
Atomization free energy at 298.15 K (kcal/mol): -1675.32980329