Molecule SMILES: C1CC12C(=O)OCCO2
Rotational constants A, B, C (GHz): 2.55799, 1.81963, 1.20205
Dipole moment mu (Debye): 3.5766
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1022.8525
Zero-point vibrational energy (Hartree): 0.13671
Internal energy at 0 K (Hartree): -458.980822
Internal energy at 298.15 K (Hartree): -458.973212
Enthalpy at 298.15 K (Hartree): -458.972268
Free energy at 298.15 K (Hartree): -459.013057
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1696.9531359211
Atomization energy at 298.15 K (kcal/mol): -1707.286954133
Atomization enthalpy at 298.15 K (kcal/mol): -1716.769870141
Atomization free energy at 298.15 K (kcal/mol): -1580.7849047871