Molecule SMILES: C1CC1C12COC1CO2
Rotational constants A, B, C (GHz): 3.30335, 1.36479, 1.18525
Dipole moment mu (Debye): 1.4685
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1099.0688
Zero-point vibrational energy (Hartree): 0.159627
Internal energy at 0 K (Hartree): -422.966559
Internal energy at 298.15 K (Hartree): -422.95874
Enthalpy at 298.15 K (Hartree): -422.957795
Free energy at 298.15 K (Hartree): -422.999188
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1824.3362079031
Atomization energy at 298.15 K (kcal/mol): -1836.316609731
Atomization enthalpy at 298.15 K (kcal/mol): -1846.98489024
Atomization free energy at 298.15 K (kcal/mol): -1695.3002772151