Molecule SMILES: C1CC2CC(CCO2)O1
Rotational constants A, B, C (GHz): 2.22823, 1.93867, 1.59145
Dipole moment mu (Debye): 0.0393
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 973.7738
Zero-point vibrational energy (Hartree): 0.18704
Internal energy at 0 K (Hartree): -424.237163
Internal energy at 298.15 K (Hartree): -424.229947
Enthalpy at 298.15 K (Hartree): -424.229002
Free energy at 298.15 K (Hartree): -424.268448
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1993.8000334251
Atomization energy at 298.15 K (kcal/mol): -2007.9359286681
Atomization enthalpy at 298.15 K (kcal/mol): -2019.790201187
Atomization free energy at 298.15 K (kcal/mol): -1850.5497688691