Molecule SMILES: OCC1(CC#N)CCO1
Rotational constants A, B, C (GHz): 2.44088, 1.35236, 1.1131
Dipole moment mu (Debye): 5.9416
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1153.2863
Zero-point vibrational energy (Hartree): 0.146773
Internal energy at 0 K (Hartree): -439.075834
Internal energy at 298.15 K (Hartree): -439.066604
Enthalpy at 298.15 K (Hartree): -439.06566
Free energy at 298.15 K (Hartree): -439.110851
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1744.303082534
Atomization energy at 298.15 K (kcal/mol): -1754.50888891
Atomization enthalpy at 298.15 K (kcal/mol): -1764.584800923
Atomization free energy at 298.15 K (kcal/mol): -1623.1430173051