Molecule SMILES: C#CC(=O)C#CCO
Rotational constants A, B, C (GHz): 4.12691, 0.94045, 0.76959
Dipole moment mu (Debye): 3.6627
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1364.7699
Zero-point vibrational energy (Hartree): 0.08029
Internal energy at 0 K (Hartree): -381.268651
Internal energy at 298.15 K (Hartree): -381.259875
Enthalpy at 298.15 K (Hartree): -381.258931
Free energy at 298.15 K (Hartree): -381.303332
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1291.268567421
Atomization energy at 298.15 K (kcal/mol): -1296.4279464191
Atomization enthalpy at 298.15 K (kcal/mol): -1302.946509911
Atomization free energy at 298.15 K (kcal/mol): -1212.760288922