Molecule SMILES: C#CCn1c(=O)[nH]cn1
Rotational constants A, B, C (GHz): 3.11207, 1.27282, 1.01494
Dipole moment mu (Debye): 2.7091
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1134.8816
Zero-point vibrational energy (Hartree): 0.101477
Internal energy at 0 K (Hartree): -432.866792
Internal energy at 298.15 K (Hartree): -432.85876
Enthalpy at 298.15 K (Hartree): -432.857816
Free energy at 298.15 K (Hartree): -432.900309
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1452.937476145
Atomization energy at 298.15 K (kcal/mol): -1460.340199818
Atomization enthalpy at 298.15 K (kcal/mol): -1468.044127811
Atomization free energy at 298.15 K (kcal/mol): -1357.217880794