Molecule SMILES: COC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.37393, 1.10809, 1.05139
Dipole moment mu (Debye): 2.4399
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1152.3766
Zero-point vibrational energy (Hartree): 0.152323
Internal energy at 0 K (Hartree): -384.895107
Internal energy at 298.15 K (Hartree): -384.887059
Enthalpy at 298.15 K (Hartree): -384.886115
Free energy at 298.15 K (Hartree): -384.927818
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1683.3474857831
Atomization energy at 298.15 K (kcal/mol): -1694.2950077971
Atomization enthalpy at 298.15 K (kcal/mol): -1704.371547319
Atomization free energy at 298.15 K (kcal/mol): -1563.4901292381