Molecule SMILES: CCC(OCC#N)C#C
Rotational constants A, B, C (GHz): 2.04713, 1.03663, 0.72209
Dipole moment mu (Debye): 4.4714
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1541.291
Zero-point vibrational energy (Hartree): 0.144272
Internal energy at 0 K (Hartree): -401.914902
Internal energy at 298.15 K (Hartree): -401.904638
Enthalpy at 298.15 K (Hartree): -401.903694
Free energy at 298.15 K (Hartree): -401.951062
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -1779.9926569091
Atomization energy at 298.15 K (kcal/mol): -1789.550246488
Atomization enthalpy at 298.15 K (kcal/mol): -1799.626158501
Atomization free energy at 298.15 K (kcal/mol): -1659.805858139