Molecule SMILES: C#CCn1c(=O)onn1
Rotational constants A, B, C (GHz): 3.19625, 1.26952, 1.02227
Dipole moment mu (Debye): 3.3385
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1100.0365
Zero-point vibrational energy (Hartree): 0.075986
Internal energy at 0 K (Hartree): -468.740538
Internal energy at 298.15 K (Hartree): -468.73279
Enthalpy at 298.15 K (Hartree): -468.731846
Free energy at 298.15 K (Hartree): -468.774068
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1237.37872201
Atomization energy at 298.15 K (kcal/mol): -1243.181925242
Atomization enthalpy at 298.15 K (kcal/mol): -1249.699861225
Atomization free energy at 298.15 K (kcal/mol): -1154.782222376