Molecule SMILES: CCC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 4.69811, 0.81724, 0.80439
Dipole moment mu (Debye): 1.5883
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1565.3514
Zero-point vibrational energy (Hartree): 0.205537
Internal energy at 0 K (Hartree): -388.273478
Internal energy at 298.15 K (Hartree): -388.264143
Enthalpy at 298.15 K (Hartree): -388.263199
Free energy at 298.15 K (Hartree): -388.30823
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -2152.9212556091
Atomization energy at 298.15 K (kcal/mol): -2167.5051922781
Atomization enthalpy at 298.15 K (kcal/mol): -2180.546084316
Atomization free energy at 298.15 K (kcal/mol): -1998.7316266561