Molecule SMILES: CC#CCC(C)(O)C#C
Rotational constants A, B, C (GHz): 3.98928, 0.759, 0.73537
Dipole moment mu (Debye): 1.0429
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1627.594
Zero-point vibrational energy (Hartree): 0.154067
Internal energy at 0 K (Hartree): -385.83366
Internal energy at 298.15 K (Hartree): -385.822433
Enthalpy at 298.15 K (Hartree): -385.821488
Free energy at 298.15 K (Hartree): -385.871066
Heat capacity at 298.15 K (cal/mol K): 39.576
Atomization energy at 0 K (kcal/mol): -1877.6167420751
Atomization energy at 298.15 K (kcal/mol): -1887.4592207401
Atomization enthalpy at 298.15 K (kcal/mol): -1898.127501249
Atomization free energy at 298.15 K (kcal/mol): -1751.8344455521