Molecule SMILES: OC(CC(O)C#C)C#C
Rotational constants A, B, C (GHz): 3.33598, 0.85916, 0.7099
Dipole moment mu (Debye): 2.7355
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1524.9894
Zero-point vibrational energy (Hartree): 0.131965
Internal energy at 0 K (Hartree): -421.742793
Internal energy at 298.15 K (Hartree): -421.732806
Enthalpy at 298.15 K (Hartree): -421.731862
Free energy at 298.15 K (Hartree): -421.777855
Heat capacity at 298.15 K (cal/mol K): 36.77
Atomization energy at 0 K (kcal/mol): -1684.2636489231
Atomization energy at 298.15 K (kcal/mol): -1693.106505751
Atomization enthalpy at 298.15 K (kcal/mol): -1702.589421759
Atomization free energy at 298.15 K (kcal/mol): -1570.125409404