Molecule SMILES: CCC(O)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.06289, 1.37158, 1.11449
Dipole moment mu (Debye): 2.6026
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1208.6757
Zero-point vibrational energy (Hartree): 0.155348
Internal energy at 0 K (Hartree): -422.962095
Internal energy at 298.15 K (Hartree): -422.951982
Enthalpy at 298.15 K (Hartree): -422.951038
Free energy at 298.15 K (Hartree): -422.997088
Heat capacity at 298.15 K (cal/mol K): 37.129
Atomization energy at 0 K (kcal/mol): -1821.535007727
Atomization energy at 298.15 K (kcal/mol): -1832.075903909
Atomization enthalpy at 298.15 K (kcal/mol): -1842.744811927
Atomization free energy at 298.15 K (kcal/mol): -1693.9825083151