Molecule SMILES: CC12CC1OC(O2)C#C
Rotational constants A, B, C (GHz): 2.92095, 1.49438, 1.22601
Dipole moment mu (Debye): 1.5098
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1054.7029
Zero-point vibrational energy (Hartree): 0.133796
Internal energy at 0 K (Hartree): -421.766899
Internal energy at 298.15 K (Hartree): -421.758574
Enthalpy at 298.15 K (Hartree): -421.757629
Free energy at 298.15 K (Hartree): -421.799689
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1699.3903808771
Atomization energy at 298.15 K (kcal/mol): -1709.276157663
Atomization enthalpy at 298.15 K (kcal/mol): -1718.7584461621
Atomization free energy at 298.15 K (kcal/mol): -1583.82644091