Molecule SMILES: C#Cc1nc(on1)C=O
Rotational constants A, B, C (GHz): 7.33158, 0.92303, 0.81982
Dipole moment mu (Debye): 2.8279
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.1072
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1263.9522
Zero-point vibrational energy (Hartree): 0.064439
Internal energy at 0 K (Hartree): -451.507611
Internal energy at 298.15 K (Hartree): -451.500179
Enthalpy at 298.15 K (Hartree): -451.499235
Free energy at 298.15 K (Hartree): -451.540025
Heat capacity at 298.15 K (cal/mol K): 26.042
Atomization energy at 0 K (kcal/mol): -1240.161724425
Atomization energy at 298.15 K (kcal/mol): -1245.275295266
Atomization enthalpy at 298.15 K (kcal/mol): -1251.200235244
Atomization free energy at 298.15 K (kcal/mol): -1163.8585125521