Molecule SMILES: C#Cc1c(con1)C=O
Rotational constants A, B, C (GHz): 2.23916, 1.61155, 0.9371
Dipole moment mu (Debye): 1.3288
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1126.8769
Zero-point vibrational energy (Hartree): 0.076384
Internal energy at 0 K (Hartree): -435.452064
Internal energy at 298.15 K (Hartree): -435.444514
Enthalpy at 298.15 K (Hartree): -435.44357
Free energy at 298.15 K (Hartree): -435.484547
Heat capacity at 298.15 K (cal/mol K): 27.074
Atomization energy at 0 K (kcal/mol): -1353.9096533461
Atomization energy at 298.15 K (kcal/mol): -1359.838358378
Atomization enthalpy at 298.15 K (kcal/mol): -1366.356294361
Atomization free energy at 298.15 K (kcal/mol): -1271.2723656271