Molecule SMILES: C(=O)C#Cc1nnon1
Rotational constants A, B, C (GHz): 8.5759, 0.67248, 0.62359
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): -0.1186
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1589.2342
Zero-point vibrational energy (Hartree): 0.052174
Internal energy at 0 K (Hartree): -467.512071
Internal energy at 298.15 K (Hartree): -467.504511
Enthalpy at 298.15 K (Hartree): -467.503567
Free energy at 298.15 K (Hartree): -467.545853
Heat capacity at 298.15 K (cal/mol K): 24.814
Atomization energy at 0 K (kcal/mol): -1094.356243221
Atomization energy at 298.15 K (kcal/mol): -1098.500312657
Atomization enthalpy at 298.15 K (kcal/mol): -1103.83225663
Atomization free energy at 298.15 K (kcal/mol): -1025.288837627