Molecule SMILES: OCC(NCC#C)C#N
Rotational constants A, B, C (GHz): 2.73346, 1.0137, 0.83774
Dipole moment mu (Debye): 3.3949
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1366.1908
Zero-point vibrational energy (Hartree): 0.134267
Internal energy at 0 K (Hartree): -417.960191
Internal energy at 298.15 K (Hartree): -417.950259
Enthalpy at 298.15 K (Hartree): -417.949315
Free energy at 298.15 K (Hartree): -417.996122
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -1659.807740666
Atomization energy at 298.15 K (kcal/mol): -1668.6844829801
Atomization enthalpy at 298.15 K (kcal/mol): -1678.167398988
Atomization free energy at 298.15 K (kcal/mol): -1545.8546163021