Molecule SMILES: C#CC12CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 4.78434, 1.07582, 1.00581
Dipole moment mu (Debye): 3.1376
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1167.023
Zero-point vibrational energy (Hartree): 0.110032
Internal energy at 0 K (Hartree): -420.520774
Internal energy at 298.15 K (Hartree): -420.513034
Enthalpy at 298.15 K (Hartree): -420.51209
Free energy at 298.15 K (Hartree): -420.552997
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1545.2873481661
Atomization energy at 298.15 K (kcal/mol): -1553.7631122291
Atomization enthalpy at 298.15 K (kcal/mol): -1562.060036227
Atomization free energy at 298.15 K (kcal/mol): -1442.7385723681