Molecule SMILES: OCC1CNC1C#N
Rotational constants A, B, C (GHz): 3.02239, 1.62523, 1.16166
Dipole moment mu (Debye): 3.2539
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1005.8712
Zero-point vibrational energy (Hartree): 0.131238
Internal energy at 0 K (Hartree): -379.898077
Internal energy at 298.15 K (Hartree): -379.889984
Enthalpy at 298.15 K (Hartree): -379.88904
Free energy at 298.15 K (Hartree): -379.930918
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1524.678697588
Atomization energy at 298.15 K (kcal/mol): -1533.8202487
Atomization enthalpy at 298.15 K (kcal/mol): -1542.710796212
Atomization free energy at 298.15 K (kcal/mol): -1417.9136888191