Molecule SMILES: CC(O)C(O)C#CC#C
Rotational constants A, B, C (GHz): 3.55793, 0.74233, 0.63425
Dipole moment mu (Debye): 0.5841
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1714.7665
Zero-point vibrational energy (Hartree): 0.131514
Internal energy at 0 K (Hartree): -421.763219
Internal energy at 298.15 K (Hartree): -421.752663
Enthalpy at 298.15 K (Hartree): -421.751719
Free energy at 298.15 K (Hartree): -421.798992
Heat capacity at 298.15 K (cal/mol K): 37.819
Atomization energy at 0 K (kcal/mol): -1697.081147757
Atomization energy at 298.15 K (kcal/mol): -1705.566951964
Atomization enthalpy at 298.15 K (kcal/mol): -1715.049867972
Atomization free energy at 298.15 K (kcal/mol): -1583.3890671371