Molecule SMILES: CCC12CC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.68652, 1.19158, 1.03495
Dipole moment mu (Debye): 1.8191
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1271.352
Zero-point vibrational energy (Hartree): 0.181046
Internal energy at 0 K (Hartree): -424.197723
Internal energy at 298.15 K (Hartree): -424.188188
Enthalpy at 298.15 K (Hartree): -424.187244
Free energy at 298.15 K (Hartree): -424.231942
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1969.0510784651
Atomization energy at 298.15 K (kcal/mol): -1981.7317803371
Atomization enthalpy at 298.15 K (kcal/mol): -1993.5866803651
Atomization free energy at 298.15 K (kcal/mol): -1827.6419253151