Molecule SMILES: CC(C)C12CC1(O)CC2
Rotational constants A, B, C (GHz): 2.41684, 1.25383, 1.17685
Dipole moment mu (Debye): 1.0538
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1245.4
Zero-point vibrational energy (Hartree): 0.204284
Internal energy at 0 K (Hartree): -388.270051
Internal energy at 298.15 K (Hartree): -388.26016
Enthalpy at 298.15 K (Hartree): -388.259216
Free energy at 298.15 K (Hartree): -388.304411
Heat capacity at 298.15 K (cal/mol K): 38.076
Atomization energy at 0 K (kcal/mol): -2150.7707822661
Atomization energy at 298.15 K (kcal/mol): -2165.0058239311
Atomization enthalpy at 298.15 K (kcal/mol): -2178.046715969
Atomization free energy at 298.15 K (kcal/mol): -1996.3351697851