Molecule SMILES: CC(C)C1(O)C2CC1C2
Rotational constants A, B, C (GHz): 2.76407, 1.29556, 1.2489
Dipole moment mu (Debye): 1.3602
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1185.3971
Zero-point vibrational energy (Hartree): 0.205195
Internal energy at 0 K (Hartree): -388.241875
Internal energy at 298.15 K (Hartree): -388.232616
Enthalpy at 298.15 K (Hartree): -388.231671
Free energy at 298.15 K (Hartree): -388.275435
Heat capacity at 298.15 K (cal/mol K): 36.773
Atomization energy at 0 K (kcal/mol): -2133.090088682
Atomization energy at 298.15 K (kcal/mol): -2147.7217160351
Atomization enthalpy at 298.15 K (kcal/mol): -2160.761980564
Atomization free energy at 298.15 K (kcal/mol): -1978.1524690011