Molecule SMILES: OC(C#C)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.04404, 1.4153, 1.25951
Dipole moment mu (Debye): 1.4073
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1099.115
Zero-point vibrational energy (Hartree): 0.10802
Internal energy at 0 K (Hartree): -420.517337
Internal energy at 298.15 K (Hartree): -420.507941
Enthalpy at 298.15 K (Hartree): -420.506997
Free energy at 298.15 K (Hartree): -420.551627
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1543.1305997331
Atomization energy at 298.15 K (kcal/mol): -1550.5672088921
Atomization enthalpy at 298.15 K (kcal/mol): -1558.86413289
Atomization free energy at 298.15 K (kcal/mol): -1441.878885038