Molecule SMILES: CC1CC11C(C)OC1=O
Rotational constants A, B, C (GHz): 2.18898, 1.57587, 1.09195
Dipole moment mu (Debye): 4.5096
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1165.3503
Zero-point vibrational energy (Hartree): 0.158246
Internal energy at 0 K (Hartree): -423.051921
Internal energy at 298.15 K (Hartree): -423.043
Enthalpy at 298.15 K (Hartree): -423.042056
Free energy at 298.15 K (Hartree): -423.085385
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1877.9016311611
Atomization energy at 298.15 K (kcal/mol): -1889.1905180711
Atomization enthalpy at 298.15 K (kcal/mol): -1899.859426089
Atomization free energy at 298.15 K (kcal/mol): -1749.389670488