Molecule SMILES: C#CCOC(=O)C#N
Rotational constants A, B, C (GHz): 5.55922, 1.03926, 0.88037
Dipole moment mu (Debye): 4.0119
Isotropic polarizability alpha (Bohr^3): 59.66
HOMO energy (Hartree): -0.2955
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1181.0194
Zero-point vibrational energy (Hartree): 0.069605
Internal energy at 0 K (Hartree): -397.385085
Internal energy at 298.15 K (Hartree): -397.377086
Enthalpy at 298.15 K (Hartree): -397.376141
Free energy at 298.15 K (Hartree): -397.418678
Heat capacity at 298.15 K (cal/mol K): 26.702
Atomization energy at 0 K (kcal/mol): -1215.7277789831
Atomization energy at 298.15 K (kcal/mol): -1220.4855522211
Atomization enthalpy at 298.15 K (kcal/mol): -1226.410492199
Atomization free energy at 298.15 K (kcal/mol): -1142.914144659