Molecule SMILES: C1CCC2(CC1)CO2
Rotational constants A, B, C (GHz): 3.59156, 1.80145, 1.44389
Dipole moment mu (Debye): 1.696
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 939.0352
Zero-point vibrational energy (Hartree): 0.179397
Internal energy at 0 K (Hartree): -349.01336
Internal energy at 298.15 K (Hartree): -349.006141
Enthalpy at 298.15 K (Hartree): -349.005197
Free energy at 298.15 K (Hartree): -349.044516
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1893.885540409
Atomization energy at 298.15 K (kcal/mol): -1907.131000381
Atomization enthalpy at 298.15 K (kcal/mol): -1918.393531913
Atomization free energy at 298.15 K (kcal/mol): -1759.937469269