Molecule SMILES: CC1CC2CC(CO1)O2
Rotational constants A, B, C (GHz): 2.86404, 1.53989, 1.2368
Dipole moment mu (Debye): 0.7808
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1092.3323
Zero-point vibrational energy (Hartree): 0.184473
Internal energy at 0 K (Hartree): -424.221507
Internal energy at 298.15 K (Hartree): -424.213685
Enthalpy at 298.15 K (Hartree): -424.212741
Free energy at 298.15 K (Hartree): -424.253386
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1983.9757525211
Atomization energy at 298.15 K (kcal/mol): -1997.7313773101
Atomization enthalpy at 298.15 K (kcal/mol): -2009.586277338
Atomization free energy at 298.15 K (kcal/mol): -1841.0982283111