Molecule SMILES: CC1CC2(C)OC12C=O
Rotational constants A, B, C (GHz): 2.24622, 1.60104, 1.10816
Dipole moment mu (Debye): 3.6573
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1155.7011
Zero-point vibrational energy (Hartree): 0.156194
Internal energy at 0 K (Hartree): -423.011845
Internal energy at 298.15 K (Hartree): -423.002593
Enthalpy at 298.15 K (Hartree): -423.001649
Free energy at 298.15 K (Hartree): -423.045609
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -1852.7535804771
Atomization energy at 298.15 K (kcal/mol): -1863.8347619081
Atomization enthalpy at 298.15 K (kcal/mol): -1874.503669926
Atomization free energy at 298.15 K (kcal/mol): -1724.4298725041