Molecule SMILES: OCC1=CCC(C1)C#N
Rotational constants A, B, C (GHz): 5.06553, 0.81424, 0.7295
Dipole moment mu (Debye): 4.749
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1501.0425
Zero-point vibrational energy (Hartree): 0.147988
Internal energy at 0 K (Hartree): -401.973844
Internal energy at 298.15 K (Hartree): -401.964891
Enthalpy at 298.15 K (Hartree): -401.963947
Free energy at 298.15 K (Hartree): -402.008114
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1816.9792923871
Atomization energy at 298.15 K (kcal/mol): -1827.3595462651
Atomization enthalpy at 298.15 K (kcal/mol): -1837.435458278
Atomization free energy at 298.15 K (kcal/mol): -1695.6065016071