Molecule SMILES: CC#CC(O)C#CCO
Rotational constants A, B, C (GHz): 2.92861, 0.6083, 0.52173
Dipole moment mu (Debye): 2.2358
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 2079.6608
Zero-point vibrational energy (Hartree): 0.132124
Internal energy at 0 K (Hartree): -421.751236
Internal energy at 298.15 K (Hartree): -421.740015
Enthalpy at 298.15 K (Hartree): -421.739071
Free energy at 298.15 K (Hartree): -421.79119
Heat capacity at 298.15 K (cal/mol K): 36.94
Atomization energy at 0 K (kcal/mol): -1689.5617074101
Atomization energy at 298.15 K (kcal/mol): -1697.6302181321
Atomization enthalpy at 298.15 K (kcal/mol): -1707.1131341401
Atomization free energy at 298.15 K (kcal/mol): -1578.493241919