Molecule SMILES: CC1C2CC11OCC1O2
Rotational constants A, B, C (GHz): 2.51291, 1.89232, 1.46075
Dipole moment mu (Debye): 0.8682
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 970.235
Zero-point vibrational energy (Hartree): 0.160381
Internal energy at 0 K (Hartree): -422.937892
Internal energy at 298.15 K (Hartree): -422.93067
Enthalpy at 298.15 K (Hartree): -422.929725
Free energy at 298.15 K (Hartree): -422.96913
Heat capacity at 298.15 K (cal/mol K): 29.745
Atomization energy at 0 K (kcal/mol): -1806.3474074
Atomization energy at 298.15 K (kcal/mol): -1818.7024321011
Atomization enthalpy at 298.15 K (kcal/mol): -1829.3707126101
Atomization free energy at 298.15 K (kcal/mol): -1676.4386116931