Molecule SMILES: CC1(C)CC2(CO)CC12
Rotational constants A, B, C (GHz): 3.22612, 1.04738, 0.9679
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1358.8626
Zero-point vibrational energy (Hartree): 0.204221
Internal energy at 0 K (Hartree): -388.265398
Internal energy at 298.15 K (Hartree): -388.255546
Enthalpy at 298.15 K (Hartree): -388.254602
Free energy at 298.15 K (Hartree): -388.299621
Heat capacity at 298.15 K (cal/mol K): 38.019
Atomization energy at 0 K (kcal/mol): -2147.8509828891
Atomization energy at 298.15 K (kcal/mol): -2162.1104974051
Atomization enthalpy at 298.15 K (kcal/mol): -2175.151389443
Atomization free energy at 298.15 K (kcal/mol): -1993.3294016751