Molecule SMILES: C1CC12CC(=O)O2
Rotational constants A, B, C (GHz): 7.89837, 1.90648, 1.77464
Dipole moment mu (Debye): 4.036
Isotropic polarizability alpha (Bohr^3): 54.55
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 708.1423
Zero-point vibrational energy (Hartree): 0.101585
Internal energy at 0 K (Hartree): -344.463502
Internal energy at 298.15 K (Hartree): -344.457523
Enthalpy at 298.15 K (Hartree): -344.456579
Free energy at 298.15 K (Hartree): -344.493247
Heat capacity at 298.15 K (cal/mol K): 22.537
Atomization energy at 0 K (kcal/mol): -1317.0447546141
Atomization energy at 298.15 K (kcal/mol): -1324.84720152
Atomization enthalpy at 298.15 K (kcal/mol): -1331.959388526
Atomization free energy at 298.15 K (kcal/mol): -1231.1952483241