Molecule SMILES: ON=C1CC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.18127, 0.9983, 0.90791
Dipole moment mu (Debye): 1.3982
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1300.7868
Zero-point vibrational energy (Hartree): 0.12047
Internal energy at 0 K (Hartree): -437.789883
Internal energy at 298.15 K (Hartree): -437.78065
Enthalpy at 298.15 K (Hartree): -437.779706
Free energy at 298.15 K (Hartree): -437.824197
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1565.208876389
Atomization energy at 298.15 K (kcal/mol): -1573.63569475
Atomization enthalpy at 298.15 K (kcal/mol): -1582.525614753
Atomization free energy at 298.15 K (kcal/mol): -1456.9786341051