Molecule SMILES: C1CC12C(=O)COCO2
Rotational constants A, B, C (GHz): 2.59193, 1.74659, 1.17518
Dipole moment mu (Debye): 1.8167
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1035.0532
Zero-point vibrational energy (Hartree): 0.136024
Internal energy at 0 K (Hartree): -458.960756
Internal energy at 298.15 K (Hartree): -458.953019
Enthalpy at 298.15 K (Hartree): -458.952075
Free energy at 298.15 K (Hartree): -458.993289
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1684.3615403271
Atomization energy at 298.15 K (kcal/mol): -1694.615664896
Atomization enthalpy at 298.15 K (kcal/mol): -1704.098580904
Atomization free energy at 298.15 K (kcal/mol): -1568.380306875