Molecule SMILES: CC12CC3CC1(C)C23O
Rotational constants A, B, C (GHz): 1.87566, 1.79823, 1.64346
Dipole moment mu (Debye): 1.1872
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1046.3293
Zero-point vibrational energy (Hartree): 0.181518
Internal energy at 0 K (Hartree): -387.046329
Internal energy at 298.15 K (Hartree): -387.037279
Enthalpy at 298.15 K (Hartree): -387.036335
Free energy at 298.15 K (Hartree): -387.079332
Heat capacity at 298.15 K (cal/mol K): 35.21
Atomization energy at 0 K (kcal/mol): -2010.7258336821
Atomization energy at 298.15 K (kcal/mol): -2023.7115049281
Atomization enthalpy at 298.15 K (kcal/mol): -2035.566404956
Atomization free energy at 298.15 K (kcal/mol): -1868.8096532601