Molecule SMILES: CC1(C)CC2(CC2O)O1
Rotational constants A, B, C (GHz): 3.27582, 1.10324, 0.99347
Dipole moment mu (Debye): 1.1734
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1298.1817
Zero-point vibrational energy (Hartree): 0.179434
Internal energy at 0 K (Hartree): -424.199827
Internal energy at 298.15 K (Hartree): -424.190166
Enthalpy at 298.15 K (Hartree): -424.189222
Free energy at 298.15 K (Hartree): -424.23413
Heat capacity at 298.15 K (cal/mol K): 37.058
Atomization energy at 0 K (kcal/mol): -1970.3713574011
Atomization energy at 298.15 K (kcal/mol): -1982.9729931391
Atomization enthalpy at 298.15 K (kcal/mol): -1994.827893167
Atomization free energy at 298.15 K (kcal/mol): -1829.0149150071