Molecule SMILES: CC12CC(=O)CC1O2
Rotational constants A, B, C (GHz): 4.23422, 1.71681, 1.41917
Dipole moment mu (Debye): 3.1729
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 890.1221
Zero-point vibrational energy (Hartree): 0.129592
Internal energy at 0 K (Hartree): -383.764377
Internal energy at 298.15 K (Hartree): -383.757137
Enthalpy at 298.15 K (Hartree): -383.756193
Free energy at 298.15 K (Hartree): -383.795825
Heat capacity at 298.15 K (cal/mol K): 27.624
Atomization energy at 0 K (kcal/mol): -1601.6558541271
Atomization energy at 298.15 K (kcal/mol): -1611.333297925
Atomization enthalpy at 298.15 K (kcal/mol): -1620.223845437
Atomization free energy at 298.15 K (kcal/mol): -1494.376915487