Molecule SMILES: C1C2CC3OC2C1CO3
Rotational constants A, B, C (GHz): 2.41365, 2.29698, 1.83513
Dipole moment mu (Debye): 1.7055
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 859.6894
Zero-point vibrational energy (Hartree): 0.163846
Internal energy at 0 K (Hartree): -423.033846
Internal energy at 298.15 K (Hartree): -423.027634
Enthalpy at 298.15 K (Hartree): -423.02669
Free energy at 298.15 K (Hartree): -423.064079
Heat capacity at 298.15 K (cal/mol K): 26.713
Atomization energy at 0 K (kcal/mol): -1866.5594059861
Atomization energy at 298.15 K (kcal/mol): -1879.548214777
Atomization enthalpy at 298.15 K (kcal/mol): -1890.217122795
Atomization free energy at 298.15 K (kcal/mol): -1736.019963734