Molecule SMILES: CC(O)C12CC1C1CC21
Rotational constants A, B, C (GHz): 3.21793, 1.26121, 1.09012
Dipole moment mu (Debye): 1.2145
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1194.4999
Zero-point vibrational energy (Hartree): 0.18179
Internal energy at 0 K (Hartree): -387.017134
Internal energy at 298.15 K (Hartree): -387.008417
Enthalpy at 298.15 K (Hartree): -387.007472
Free energy at 298.15 K (Hartree): -387.050219
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -1992.405708427
Atomization energy at 298.15 K (kcal/mol): -2005.60034017
Atomization enthalpy at 298.15 K (kcal/mol): -2017.454612689
Atomization free energy at 298.15 K (kcal/mol): -1850.540983743