Molecule SMILES: C1CCC2(C1)CC(=O)O2
Rotational constants A, B, C (GHz): 4.00313, 1.09734, 1.06368
Dipole moment mu (Debye): 4.3295
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1199.7968
Zero-point vibrational energy (Hartree): 0.160623
Internal energy at 0 K (Hartree): -423.080255
Internal energy at 298.15 K (Hartree): -423.072319
Enthalpy at 298.15 K (Hartree): -423.071375
Free energy at 298.15 K (Hartree): -423.113533
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1895.6814711671
Atomization energy at 298.15 K (kcal/mol): -1907.588454442
Atomization enthalpy at 298.15 K (kcal/mol): -1918.25736246
Atomization free energy at 298.15 K (kcal/mol): -1767.05279382