Molecule SMILES: ON=C1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.63757, 1.20235, 0.91666
Dipole moment mu (Debye): 0.773
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1246.9162
Zero-point vibrational energy (Hartree): 0.121411
Internal energy at 0 K (Hartree): -437.789591
Internal energy at 298.15 K (Hartree): -437.780524
Enthalpy at 298.15 K (Hartree): -437.77958
Free energy at 298.15 K (Hartree): -437.823524
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1565.025643761
Atomization energy at 298.15 K (kcal/mol): -1573.556628616
Atomization enthalpy at 298.15 K (kcal/mol): -1582.446548619
Atomization free energy at 298.15 K (kcal/mol): -1456.5563205481