Molecule SMILES: CC(COC=O)CC#C
Rotational constants A, B, C (GHz): 5.93049, 0.61079, 0.57971
Dipole moment mu (Debye): 3.627
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1847.3431
Zero-point vibrational energy (Hartree): 0.155651
Internal energy at 0 K (Hartree): -423.018549
Internal energy at 298.15 K (Hartree): -423.008102
Enthalpy at 298.15 K (Hartree): -423.007158
Free energy at 298.15 K (Hartree): -423.055454
Heat capacity at 298.15 K (cal/mol K): 36.291
Atomization energy at 0 K (kcal/mol): -1856.9604008131
Atomization energy at 298.15 K (kcal/mol): -1867.291708989
Atomization enthalpy at 298.15 K (kcal/mol): -1877.960617007
Atomization free energy at 298.15 K (kcal/mol): -1730.607698609