Molecule SMILES: CC12OC1(C)C(=O)C=C2
Rotational constants A, B, C (GHz): 2.59958, 1.75488, 1.22788
Dipole moment mu (Debye): 3.4939
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1031.7791
Zero-point vibrational energy (Hartree): 0.133944
Internal energy at 0 K (Hartree): -421.843404
Internal energy at 298.15 K (Hartree): -421.834849
Enthalpy at 298.15 K (Hartree): -421.833905
Free energy at 298.15 K (Hartree): -421.876224
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1747.3979569221
Atomization energy at 298.15 K (kcal/mol): -1757.1394066381
Atomization enthalpy at 298.15 K (kcal/mol): -1766.622322646
Atomization free energy at 298.15 K (kcal/mol): -1631.8528422251