Molecule SMILES: CC(=O)C#CC1CO1
Rotational constants A, B, C (GHz): 6.2566, 0.83236, 0.7752
Dipole moment mu (Debye): 2.38
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1416.3863
Zero-point vibrational energy (Hartree): 0.104341
Internal energy at 0 K (Hartree): -382.500217
Internal energy at 298.15 K (Hartree): -382.491686
Enthalpy at 298.15 K (Hartree): -382.490742
Free energy at 298.15 K (Hartree): -382.534957
Heat capacity at 298.15 K (cal/mol K): 28.427
Atomization energy at 0 K (kcal/mol): -1436.2356966011
Atomization energy at 298.15 K (kcal/mol): -1443.325920792
Atomization enthalpy at 298.15 K (kcal/mol): -1451.030476294
Atomization free energy at 298.15 K (kcal/mol): -1344.393479361