Molecule SMILES: CC12CC1CC(=O)O2
Rotational constants A, B, C (GHz): 3.92426, 1.85692, 1.50511
Dipole moment mu (Debye): 4.2237
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 862.8277
Zero-point vibrational energy (Hartree): 0.130696
Internal energy at 0 K (Hartree): -383.781375
Internal energy at 298.15 K (Hartree): -383.774362
Enthalpy at 298.15 K (Hartree): -383.773418
Free energy at 298.15 K (Hartree): -383.812412
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1612.3222521091
Atomization energy at 298.15 K (kcal/mol): -1622.1421404501
Atomization enthalpy at 298.15 K (kcal/mol): -1631.032687962
Atomization free energy at 298.15 K (kcal/mol): -1504.7854072701