Molecule SMILES: CC12CC1(CO)OC2=O
Rotational constants A, B, C (GHz): 2.6941, 1.30561, 1.04956
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1168.3693
Zero-point vibrational energy (Hartree): 0.134228
Internal energy at 0 K (Hartree): -458.961879
Internal energy at 298.15 K (Hartree): -458.952966
Enthalpy at 298.15 K (Hartree): -458.952022
Free energy at 298.15 K (Hartree): -458.995796
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1685.0662329341
Atomization energy at 298.15 K (kcal/mol): -1694.5824069191
Atomization enthalpy at 298.15 K (kcal/mol): -1704.0653229271
Atomization free energy at 298.15 K (kcal/mol): -1569.953471938