Molecule SMILES: CC12OC1C1(OC21)C#C
Rotational constants A, B, C (GHz): 3.95043, 1.17465, 1.14415
Dipole moment mu (Debye): 3.29
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1110.4324
Zero-point vibrational energy (Hartree): 0.108717
Internal energy at 0 K (Hartree): -420.498772
Internal energy at 298.15 K (Hartree): -420.49075
Enthalpy at 298.15 K (Hartree): -420.489806
Free energy at 298.15 K (Hartree): -420.531044
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1531.480895148
Atomization energy at 298.15 K (kcal/mol): -1539.7797016731
Atomization enthalpy at 298.15 K (kcal/mol): -1548.076625671
Atomization free energy at 298.15 K (kcal/mol): -1428.962867291