Molecule SMILES: CC#CCOC(=O)C#C
Rotational constants A, B, C (GHz): 4.46035, 0.63528, 0.55995
Dipole moment mu (Debye): 2.4858
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1899.4541
Zero-point vibrational energy (Hartree): 0.108508
Internal energy at 0 K (Hartree): -420.588288
Internal energy at 298.15 K (Hartree): -420.578135
Enthalpy at 298.15 K (Hartree): -420.577191
Free energy at 298.15 K (Hartree): -420.625858
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1587.652990792
Atomization energy at 298.15 K (kcal/mol): -1594.614575638
Atomization enthalpy at 298.15 K (kcal/mol): -1602.9114996361
Atomization free energy at 298.15 K (kcal/mol): -1488.459505617