Molecule SMILES: C1C2CC3OC3C1O2
Rotational constants A, B, C (GHz): 3.6335, 2.48399, 2.09481
Dipole moment mu (Debye): 0.5346
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 705.952
Zero-point vibrational energy (Hartree): 0.133263
Internal energy at 0 K (Hartree): -383.706101
Internal energy at 298.15 K (Hartree): -383.700448
Enthalpy at 298.15 K (Hartree): -383.699504
Free energy at 298.15 K (Hartree): -383.735511
Heat capacity at 298.15 K (cal/mol K): 23.606
Atomization energy at 0 K (kcal/mol): -1565.087139643
Atomization energy at 298.15 K (kcal/mol): -1575.760440224
Atomization enthalpy at 298.15 K (kcal/mol): -1584.650987736
Atomization free energy at 298.15 K (kcal/mol): -1456.529337661