Molecule SMILES: CC1(C)C2C3C(O)C3C12
Rotational constants A, B, C (GHz): 2.87666, 1.43853, 1.13368
Dipole moment mu (Debye): 1.5997
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1154.3081
Zero-point vibrational energy (Hartree): 0.181144
Internal energy at 0 K (Hartree): -386.998088
Internal energy at 298.15 K (Hartree): -386.989166
Enthalpy at 298.15 K (Hartree): -386.988222
Free energy at 298.15 K (Hartree): -387.031037
Heat capacity at 298.15 K (cal/mol K): 35.516
Atomization energy at 0 K (kcal/mol): -1980.4541720131
Atomization energy at 298.15 K (kcal/mol): -1993.5201644111
Atomization enthalpy at 298.15 K (kcal/mol): -2005.375064439
Atomization free energy at 298.15 K (kcal/mol): -1838.5041061051