Molecule SMILES: CC(C#C)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.60795, 1.23539, 1.0392
Dipole moment mu (Debye): 1.4717
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1227.639
Zero-point vibrational energy (Hartree): 0.153851
Internal energy at 0 K (Hartree): -385.822444
Internal energy at 298.15 K (Hartree): -385.81171
Enthalpy at 298.15 K (Hartree): -385.810766
Free energy at 298.15 K (Hartree): -385.857396
Heat capacity at 298.15 K (cal/mol K): 40.103
Atomization energy at 0 K (kcal/mol): -1870.5786011311
Atomization energy at 298.15 K (kcal/mol): -1880.7304417331
Atomization enthalpy at 298.15 K (kcal/mol): -1891.399349751
Atomization free energy at 298.15 K (kcal/mol): -1743.2563975221