Molecule SMILES: C#CCc1c(nco1)O
Rotational constants A, B, C (GHz): 3.07697, 1.19802, 0.9504
Dipole moment mu (Debye): 0.4993
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1191.7778
Zero-point vibrational energy (Hartree): 0.10028
Internal energy at 0 K (Hartree): -436.680278
Internal energy at 298.15 K (Hartree): -436.672111
Enthalpy at 298.15 K (Hartree): -436.671167
Free energy at 298.15 K (Hartree): -436.713821
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1496.7733723581
Atomization energy at 298.15 K (kcal/mol): -1504.092009825
Atomization enthalpy at 298.15 K (kcal/mol): -1511.7959378181
Atomization free energy at 298.15 K (kcal/mol): -1401.430282407