Molecule SMILES: CCOCC(O)C#CC
Rotational constants A, B, C (GHz): 1.90157, 0.83408, 0.60623
Dipole moment mu (Debye): 2.077
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1894.7944
Zero-point vibrational energy (Hartree): 0.178334
Internal energy at 0 K (Hartree): -424.190602
Internal energy at 298.15 K (Hartree): -424.178785
Enthalpy at 298.15 K (Hartree): -424.177841
Free energy at 298.15 K (Hartree): -424.230631
Heat capacity at 298.15 K (cal/mol K): 39.43
Atomization energy at 0 K (kcal/mol): -1964.5825868761
Atomization energy at 298.15 K (kcal/mol): -1975.8313132101
Atomization enthalpy at 298.15 K (kcal/mol): -1987.686213238
Atomization free energy at 298.15 K (kcal/mol): -1826.8192610161