Molecule SMILES: CCCOCC(O)C#C
Rotational constants A, B, C (GHz): 3.41894, 0.64065, 0.56183
Dipole moment mu (Debye): 1.8135
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 2002.6414
Zero-point vibrational energy (Hartree): 0.178455
Internal energy at 0 K (Hartree): -424.178388
Internal energy at 298.15 K (Hartree): -424.167096
Enthalpy at 298.15 K (Hartree): -424.166152
Free energy at 298.15 K (Hartree): -424.216167
Heat capacity at 298.15 K (cal/mol K): 39.22
Atomization energy at 0 K (kcal/mol): -1956.9181919501
Atomization energy at 298.15 K (kcal/mol): -1968.4963605091
Atomization enthalpy at 298.15 K (kcal/mol): -1980.351260537
Atomization free energy at 298.15 K (kcal/mol): -1817.74297084