Molecule SMILES: C#Cc1nc(on1)CO
Rotational constants A, B, C (GHz): 4.22584, 1.01853, 0.82669
Dipole moment mu (Debye): 1.0003
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1288.9155
Zero-point vibrational energy (Hartree): 0.087967
Internal energy at 0 K (Hartree): -452.702608
Internal energy at 298.15 K (Hartree): -452.694439
Enthalpy at 298.15 K (Hartree): -452.693495
Free energy at 298.15 K (Hartree): -452.736085
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1362.181476984
Atomization energy at 298.15 K (kcal/mol): -1368.60967918
Atomization enthalpy at 298.15 K (kcal/mol): -1375.720611168
Atomization free energy at 298.15 K (kcal/mol): -1273.174345406