Molecule SMILES: C#CCC12COC1CN2
Rotational constants A, B, C (GHz): 3.41676, 1.18634, 1.05096
Dipole moment mu (Debye): 0.4712
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1176.5527
Zero-point vibrational energy (Hartree): 0.147065
Internal energy at 0 K (Hartree): -401.862347
Internal energy at 298.15 K (Hartree): -401.853968
Enthalpy at 298.15 K (Hartree): -401.853024
Free energy at 298.15 K (Hartree): -401.895728
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1747.0139214141
Atomization energy at 298.15 K (kcal/mol): -1757.7543654581
Atomization enthalpy at 298.15 K (kcal/mol): -1767.830277471
Atomization free energy at 298.15 K (kcal/mol): -1625.0832751331