Molecule SMILES: CC1(CO)C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.48724, 1.3135, 1.29471
Dipole moment mu (Debye): 1.5619
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1147.8587
Zero-point vibrational energy (Hartree): 0.180363
Internal energy at 0 K (Hartree): -424.159149
Internal energy at 298.15 K (Hartree): -424.149672
Enthalpy at 298.15 K (Hartree): -424.148728
Free energy at 298.15 K (Hartree): -424.192879
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -1944.8455462991
Atomization energy at 298.15 K (kcal/mol): -1957.562643693
Atomization enthalpy at 298.15 K (kcal/mol): -1969.417543721
Atomization free energy at 298.15 K (kcal/mol): -1803.129541248