Molecule SMILES: CCOC(C#C)C#N
Rotational constants A, B, C (GHz): 2.80785, 1.40018, 0.98462
Dipole moment mu (Debye): 3.201
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1164.7283
Zero-point vibrational energy (Hartree): 0.115738
Internal energy at 0 K (Hartree): -362.620538
Internal energy at 298.15 K (Hartree): -362.611539
Enthalpy at 298.15 K (Hartree): -362.610595
Free energy at 298.15 K (Hartree): -362.654693
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1499.4672684951
Atomization energy at 298.15 K (kcal/mol): -1507.152371218
Atomization enthalpy at 298.15 K (kcal/mol): -1515.449922725
Atomization free energy at 298.15 K (kcal/mol): -1400.520394357