Molecule SMILES: C1CC2(C1)CC(=O)OC2
Rotational constants A, B, C (GHz): 3.70788, 1.14988, 1.05213
Dipole moment mu (Debye): 4.5068
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1189.2745
Zero-point vibrational energy (Hartree): 0.160793
Internal energy at 0 K (Hartree): -423.066013
Internal energy at 298.15 K (Hartree): -423.058207
Enthalpy at 298.15 K (Hartree): -423.057263
Free energy at 298.15 K (Hartree): -423.098664
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1886.7444879891
Atomization energy at 298.15 K (kcal/mol): -1898.7330474341
Atomization enthalpy at 298.15 K (kcal/mol): -1909.401955452
Atomization free energy at 298.15 K (kcal/mol): -1757.7223624991