Molecule SMILES: CC12OC3(C)CC1C23O
Rotational constants A, B, C (GHz): 2.3659, 1.64454, 1.44201
Dipole moment mu (Debye): 2.2755
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1039.6075
Zero-point vibrational energy (Hartree): 0.156947
Internal energy at 0 K (Hartree): -422.970476
Internal energy at 298.15 K (Hartree): -422.96168
Enthalpy at 298.15 K (Hartree): -422.960736
Free energy at 298.15 K (Hartree): -423.003199
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1826.7941606561
Atomization energy at 298.15 K (kcal/mol): -1838.161486191
Atomization enthalpy at 298.15 K (kcal/mol): -1848.830394209
Atomization free energy at 298.15 K (kcal/mol): -1697.8172158141