Molecule SMILES: CC12CC1C(CCO)O2
Rotational constants A, B, C (GHz): 4.42529, 0.80164, 0.75178
Dipole moment mu (Debye): 2.3848
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1575.9303
Zero-point vibrational energy (Hartree): 0.180944
Internal energy at 0 K (Hartree): -424.185796
Internal energy at 298.15 K (Hartree): -424.176234
Enthalpy at 298.15 K (Hartree): -424.17529
Free energy at 298.15 K (Hartree): -424.22045
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1961.5667786221
Atomization energy at 298.15 K (kcal/mol): -1974.2305377511
Atomization enthalpy at 298.15 K (kcal/mol): -1986.0854377791
Atomization free energy at 298.15 K (kcal/mol): -1820.4305918871