Molecule SMILES: OC1C(C#C)C1(O)C#C
Rotational constants A, B, C (GHz): 2.91539, 1.20307, 1.08442
Dipole moment mu (Debye): 1.9038
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1145.7357
Zero-point vibrational energy (Hartree): 0.108212
Internal energy at 0 K (Hartree): -420.528613
Internal energy at 298.15 K (Hartree): -420.519358
Enthalpy at 298.15 K (Hartree): -420.518414
Free energy at 298.15 K (Hartree): -420.56215
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -1550.2063912171
Atomization energy at 298.15 K (kcal/mol): -1557.731479145
Atomization enthalpy at 298.15 K (kcal/mol): -1566.028403143
Atomization free energy at 298.15 K (kcal/mol): -1448.4821622451