Molecule SMILES: CCOCC(=O)C#CC
Rotational constants A, B, C (GHz): 5.22052, 0.5608, 0.51289
Dipole moment mu (Debye): 4.2815
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 2167.7105
Zero-point vibrational energy (Hartree): 0.154697
Internal energy at 0 K (Hartree): -423.008323
Internal energy at 298.15 K (Hartree): -422.997109
Enthalpy at 298.15 K (Hartree): -422.996165
Free energy at 298.15 K (Hartree): -423.047788
Heat capacity at 298.15 K (cal/mol K): 36.708
Atomization energy at 0 K (kcal/mol): -1850.5434937791
Atomization energy at 298.15 K (kcal/mol): -1860.393502552
Atomization enthalpy at 298.15 K (kcal/mol): -1871.06241057
Atomization free energy at 298.15 K (kcal/mol): -1725.797214615