Molecule SMILES: CCOCC(=O)C#C
Rotational constants A, B, C (GHz): 6.55907, 0.86618, 0.77627
Dipole moment mu (Debye): 3.6456
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1429.9283
Zero-point vibrational energy (Hartree): 0.126378
Internal energy at 0 K (Hartree): -383.705188
Internal energy at 298.15 K (Hartree): -383.695853
Enthalpy at 298.15 K (Hartree): -383.694908
Free energy at 298.15 K (Hartree): -383.74013
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1564.5142239261
Atomization energy at 298.15 K (kcal/mol): -1572.877036369
Atomization enthalpy at 298.15 K (kcal/mol): -1581.766956372
Atomization free energy at 298.15 K (kcal/mol): -1459.427801732