Molecule SMILES: C#CCOc1ncno1
Rotational constants A, B, C (GHz): 7.83289, 0.82766, 0.75209
Dipole moment mu (Debye): 2.247
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1394.7692
Zero-point vibrational energy (Hartree): 0.088361
Internal energy at 0 K (Hartree): -452.694007
Internal energy at 298.15 K (Hartree): -452.686163
Enthalpy at 298.15 K (Hartree): -452.685219
Free energy at 298.15 K (Hartree): -452.72757
Heat capacity at 298.15 K (cal/mol K): 27.405
Atomization energy at 0 K (kcal/mol): -1356.7842720751
Atomization energy at 298.15 K (kcal/mol): -1363.416414696
Atomization enthalpy at 298.15 K (kcal/mol): -1370.527346684
Atomization free energy at 298.15 K (kcal/mol): -1267.8311062711