Molecule SMILES: C1CC12COC(=O)OC2
Rotational constants A, B, C (GHz): 3.71435, 1.26379, 1.11349
Dipole moment mu (Debye): 5.9345
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1104.5472
Zero-point vibrational energy (Hartree): 0.137044
Internal energy at 0 K (Hartree): -458.992263
Internal energy at 298.15 K (Hartree): -458.984514
Enthalpy at 298.15 K (Hartree): -458.98357
Free energy at 298.15 K (Hartree): -459.025075
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1704.1324663901
Atomization energy at 298.15 K (kcal/mol): -1714.379060851
Atomization enthalpy at 298.15 K (kcal/mol): -1723.861976859
Atomization free energy at 298.15 K (kcal/mol): -1588.3263079491