Molecule SMILES: CC12C3CC(CC1O)C23
Rotational constants A, B, C (GHz): 2.20382, 1.99205, 1.49017
Dipole moment mu (Debye): 1.3164
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1003.7923
Zero-point vibrational energy (Hartree): 0.18405
Internal energy at 0 K (Hartree): -387.074267
Internal energy at 298.15 K (Hartree): -387.066308
Enthalpy at 298.15 K (Hartree): -387.065364
Free energy at 298.15 K (Hartree): -387.106056
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -2028.2571801241
Atomization energy at 298.15 K (kcal/mol): -2041.9274636891
Atomization enthalpy at 298.15 K (kcal/mol): -2053.782363717
Atomization free energy at 298.15 K (kcal/mol): -1885.5792037761