Molecule SMILES: CC12CC1(C)C1(CC1)O2
Rotational constants A, B, C (GHz): 2.55291, 1.50248, 1.25358
Dipole moment mu (Debye): 1.652
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1133
Zero-point vibrational energy (Hartree): 0.180181
Internal energy at 0 K (Hartree): -387.046385
Internal energy at 298.15 K (Hartree): -387.03724
Enthalpy at 298.15 K (Hartree): -387.036295
Free energy at 298.15 K (Hartree): -387.079573
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -2010.7609741861
Atomization energy at 298.15 K (kcal/mol): -2023.6870320771
Atomization enthalpy at 298.15 K (kcal/mol): -2035.541304596
Atomization free energy at 298.15 K (kcal/mol): -1868.9608829291