Molecule SMILES: C#Cc1nc(no1)O
Rotational constants A, B, C (GHz): 7.5093, 1.38616, 1.17016
Dipole moment mu (Debye): 3.149
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 910.9557
Zero-point vibrational energy (Hartree): 0.060241
Internal energy at 0 K (Hartree): -413.423301
Internal energy at 298.15 K (Hartree): -413.416894
Enthalpy at 298.15 K (Hartree): -413.41595
Free energy at 298.15 K (Hartree): -413.453885
Heat capacity at 298.15 K (cal/mol K): 23.389
Atomization energy at 0 K (kcal/mol): -1091.104491583
Atomization energy at 298.15 K (kcal/mol): -1095.972078896
Atomization enthalpy at 298.15 K (kcal/mol): -1101.304650378
Atomization free energy at 298.15 K (kcal/mol): -1022.7800566451