Molecule SMILES: C1CC12CCOC(=O)C2
Rotational constants A, B, C (GHz): 2.86768, 1.37899, 1.07083
Dipole moment mu (Debye): 4.4593
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1151.1434
Zero-point vibrational energy (Hartree): 0.160618
Internal energy at 0 K (Hartree): -423.060511
Internal energy at 298.15 K (Hartree): -423.052555
Enthalpy at 298.15 K (Hartree): -423.051611
Free energy at 298.15 K (Hartree): -423.093205
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1883.2919334711
Atomization energy at 298.15 K (kcal/mol): -1895.186366566
Atomization enthalpy at 298.15 K (kcal/mol): -1905.855274584
Atomization free energy at 298.15 K (kcal/mol): -1754.2967908681