Molecule SMILES: C#CC(=O)C(=O)CCO
Rotational constants A, B, C (GHz): 4.37973, 0.78337, 0.66996
Dipole moment mu (Debye): 1.667
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1574.0214
Zero-point vibrational energy (Hartree): 0.107982
Internal energy at 0 K (Hartree): -457.739608
Internal energy at 298.15 K (Hartree): -457.729562
Enthalpy at 298.15 K (Hartree): -457.728618
Free energy at 298.15 K (Hartree): -457.776104
Heat capacity at 298.15 K (cal/mol K): 33.897
Atomization energy at 0 K (kcal/mol): -1545.9317999091
Atomization energy at 298.15 K (kcal/mol): -1552.959900709
Atomization enthalpy at 298.15 K (kcal/mol): -1561.256824707
Atomization free energy at 298.15 K (kcal/mol): -1445.808346396