Molecule SMILES: OCC1(O)CC(C1)C#N
Rotational constants A, B, C (GHz): 4.08605, 0.87651, 0.83874
Dipole moment mu (Debye): 6.0572
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1383.0937
Zero-point vibrational energy (Hartree): 0.146787
Internal energy at 0 K (Hartree): -439.085852
Internal energy at 298.15 K (Hartree): -439.076727
Enthalpy at 298.15 K (Hartree): -439.075783
Free energy at 298.15 K (Hartree): -439.11983
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1750.5894676961
Atomization energy at 298.15 K (kcal/mol): -1760.861162517
Atomization enthalpy at 298.15 K (kcal/mol): -1770.93707453
Atomization free energy at 298.15 K (kcal/mol): -1628.777420616