Molecule SMILES: CC12CC1COC(=O)O2
Rotational constants A, B, C (GHz): 2.73165, 1.63861, 1.22059
Dipole moment mu (Debye): 5.27
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1034.102
Zero-point vibrational energy (Hartree): 0.136201
Internal energy at 0 K (Hartree): -458.996979
Internal energy at 298.15 K (Hartree): -458.989196
Enthalpy at 298.15 K (Hartree): -458.988252
Free energy at 298.15 K (Hartree): -459.0293
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1707.0917988341
Atomization energy at 298.15 K (kcal/mol): -1717.317057989
Atomization enthalpy at 298.15 K (kcal/mol): -1726.7999739971
Atomization free energy at 298.15 K (kcal/mol): -1590.977533474