Molecule SMILES: OCC1CC1(O)CC#N
Rotational constants A, B, C (GHz): 3.74874, 0.91148, 0.85363
Dipole moment mu (Debye): 1.9474
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1370.8835
Zero-point vibrational energy (Hartree): 0.146276
Internal energy at 0 K (Hartree): -439.07893
Internal energy at 298.15 K (Hartree): -439.069424
Enthalpy at 298.15 K (Hartree): -439.06848
Free energy at 298.15 K (Hartree): -439.113687
Heat capacity at 298.15 K (cal/mol K): 34.742
Atomization energy at 0 K (kcal/mol): -1746.2458503981
Atomization energy at 298.15 K (kcal/mol): -1756.27846429
Atomization enthalpy at 298.15 K (kcal/mol): -1766.354376303
Atomization free energy at 298.15 K (kcal/mol): -1624.9226328291