Molecule SMILES: C#Cc1c(nco1)O
Rotational constants A, B, C (GHz): 3.76153, 1.96987, 1.29283
Dipole moment mu (Debye): 0.7686
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 847.4663
Zero-point vibrational energy (Hartree): 0.072117
Internal energy at 0 K (Hartree): -397.397876
Internal energy at 298.15 K (Hartree): -397.391214
Enthalpy at 298.15 K (Hartree): -397.39027
Free energy at 298.15 K (Hartree): -397.428664
Heat capacity at 298.15 K (cal/mol K): 24.694
Atomization energy at 0 K (kcal/mol): -1223.7542466021
Atomization energy at 298.15 K (kcal/mol): -1229.350999373
Atomization enthalpy at 298.15 K (kcal/mol): -1235.27656686
Atomization free energy at 298.15 K (kcal/mol): -1149.1804495331