Molecule SMILES: COC(C#C)C(C)C#N
Rotational constants A, B, C (GHz): 2.1703, 1.30868, 0.86378
Dipole moment mu (Debye): 3.7933
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1331.7244
Zero-point vibrational energy (Hartree): 0.144174
Internal energy at 0 K (Hartree): -401.917161
Internal energy at 298.15 K (Hartree): -401.906776
Enthalpy at 298.15 K (Hartree): -401.905832
Free energy at 298.15 K (Hartree): -401.952845
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1781.4101997401
Atomization energy at 298.15 K (kcal/mol): -1790.89186073
Atomization enthalpy at 298.15 K (kcal/mol): -1800.967772743
Atomization free energy at 298.15 K (kcal/mol): -1660.9247066861