Molecule SMILES: COC(=O)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.14928, 0.95377, 0.83569
Dipole moment mu (Debye): 3.8002
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1380.069
Zero-point vibrational energy (Hartree): 0.108534
Internal energy at 0 K (Hartree): -457.768004
Internal energy at 298.15 K (Hartree): -457.758141
Enthalpy at 298.15 K (Hartree): -457.757197
Free energy at 298.15 K (Hartree): -457.804834
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1563.7505454731
Atomization energy at 298.15 K (kcal/mol): -1570.8934804201
Atomization enthalpy at 298.15 K (kcal/mol): -1579.1904044181
Atomization free energy at 298.15 K (kcal/mol): -1463.8366799661