Molecule SMILES: COC(C#N)C(C)C#C
Rotational constants A, B, C (GHz): 2.1892, 1.30696, 0.86825
Dipole moment mu (Debye): 3.4031
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1331.1709
Zero-point vibrational energy (Hartree): 0.144125
Internal energy at 0 K (Hartree): -401.915722
Internal energy at 298.15 K (Hartree): -401.90533
Enthalpy at 298.15 K (Hartree): -401.904386
Free energy at 298.15 K (Hartree): -401.951366
Heat capacity at 298.15 K (cal/mol K): 36.487
Atomization energy at 0 K (kcal/mol): -1780.507214289
Atomization energy at 298.15 K (kcal/mol): -1789.984482716
Atomization enthalpy at 298.15 K (kcal/mol): -1800.060394729
Atomization free energy at 298.15 K (kcal/mol): -1659.9966208751