Molecule SMILES: ON=C1CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.59506, 1.17259, 1.02699
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1204.9192
Zero-point vibrational energy (Hartree): 0.121554
Internal energy at 0 K (Hartree): -437.78967
Internal energy at 298.15 K (Hartree): -437.78057
Enthalpy at 298.15 K (Hartree): -437.779626
Free energy at 298.15 K (Hartree): -437.823736
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1565.075216972
Atomization energy at 298.15 K (kcal/mol): -1573.58549403
Atomization enthalpy at 298.15 K (kcal/mol): -1582.475414033
Atomization free energy at 298.15 K (kcal/mol): -1456.689352456