Molecule SMILES: CC(O)C12CC3CC1C23
Rotational constants A, B, C (GHz): 3.34829, 1.23537, 1.15604
Dipole moment mu (Debye): 1.2646
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1171.5038
Zero-point vibrational energy (Hartree): 0.182634
Internal energy at 0 K (Hartree): -387.039923
Internal energy at 298.15 K (Hartree): -387.031427
Enthalpy at 298.15 K (Hartree): -387.030483
Free energy at 298.15 K (Hartree): -387.072961
Heat capacity at 298.15 K (cal/mol K): 33.528
Atomization energy at 0 K (kcal/mol): -2006.706011028
Atomization energy at 298.15 K (kcal/mol): -2020.03932226
Atomization enthalpy at 298.15 K (kcal/mol): -2031.894222288
Atomization free energy at 298.15 K (kcal/mol): -1864.811793421