Molecule SMILES: O=C1C2CC(C#C)C1O2
Rotational constants A, B, C (GHz): 2.76096, 1.53805, 1.25065
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1007.9941
Zero-point vibrational energy (Hartree): 0.112128
Internal energy at 0 K (Hartree): -420.575048
Internal energy at 298.15 K (Hartree): -420.567615
Enthalpy at 298.15 K (Hartree): -420.566671
Free energy at 298.15 K (Hartree): -420.607143
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1579.3447716321
Atomization energy at 298.15 K (kcal/mol): -1588.0131809581
Atomization enthalpy at 298.15 K (kcal/mol): -1596.310104956
Atomization free energy at 298.15 K (kcal/mol): -1476.715674682