Molecule SMILES: CCOC(=O)C#CC#C
Rotational constants A, B, C (GHz): 4.83277, 0.61558, 0.54977
Dipole moment mu (Debye): 2.0265
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1933.1432
Zero-point vibrational energy (Hartree): 0.109278
Internal energy at 0 K (Hartree): -420.602244
Internal energy at 298.15 K (Hartree): -420.592509
Enthalpy at 298.15 K (Hartree): -420.591565
Free energy at 298.15 K (Hartree): -420.638014
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1596.410506396
Atomization energy at 298.15 K (kcal/mol): -1603.6343900041
Atomization enthalpy at 298.15 K (kcal/mol): -1611.931314002
Atomization free energy at 298.15 K (kcal/mol): -1496.0875050211