Molecule SMILES: CC1C2CC1(C)C(=O)O2
Rotational constants A, B, C (GHz): 2.5187, 1.68485, 1.30648
Dipole moment mu (Debye): 4.4193
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1042.4122
Zero-point vibrational energy (Hartree): 0.159484
Internal energy at 0 K (Hartree): -423.054793
Internal energy at 298.15 K (Hartree): -423.046579
Enthalpy at 298.15 K (Hartree): -423.045635
Free energy at 298.15 K (Hartree): -423.087131
Heat capacity at 298.15 K (cal/mol K): 31.957
Atomization energy at 0 K (kcal/mol): -1879.7038370091
Atomization energy at 298.15 K (kcal/mol): -1891.4363727821
Atomization enthalpy at 298.15 K (kcal/mol): -1902.1052808
Atomization free energy at 298.15 K (kcal/mol): -1750.4853012021