Molecule SMILES: CCC(OC)(C#C)C#N
Rotational constants A, B, C (GHz): 1.72373, 1.55844, 1.17835
Dipole moment mu (Debye): 3.2339
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1184.7671
Zero-point vibrational energy (Hartree): 0.143478
Internal energy at 0 K (Hartree): -401.907669
Internal energy at 298.15 K (Hartree): -401.897201
Enthalpy at 298.15 K (Hartree): -401.896257
Free energy at 298.15 K (Hartree): -401.942883
Heat capacity at 298.15 K (cal/mol K): 37.146
Atomization energy at 0 K (kcal/mol): -1775.4538843121
Atomization energy at 298.15 K (kcal/mol): -1784.883462055
Atomization enthalpy at 298.15 K (kcal/mol): -1794.959374068
Atomization free energy at 298.15 K (kcal/mol): -1654.673462028