Molecule SMILES: OC12C3CC1(OC23)C#C
Rotational constants A, B, C (GHz): 2.76042, 1.58187, 1.34951
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 979.1314
Zero-point vibrational energy (Hartree): 0.110851
Internal energy at 0 K (Hartree): -420.511992
Internal energy at 298.15 K (Hartree): -420.504462
Enthalpy at 298.15 K (Hartree): -420.503518
Free energy at 298.15 K (Hartree): -420.543706
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1539.7765641281
Atomization energy at 298.15 K (kcal/mol): -1548.384105081
Atomization enthalpy at 298.15 K (kcal/mol): -1556.681029079
Atomization free energy at 298.15 K (kcal/mol): -1436.908386249