Molecule SMILES: CCC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.06278, 1.15402, 1.09579
Dipole moment mu (Debye): 1.7168
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1215.7425
Zero-point vibrational energy (Hartree): 0.182002
Internal energy at 0 K (Hartree): -386.965806
Internal energy at 298.15 K (Hartree): -386.95769
Enthalpy at 298.15 K (Hartree): -386.956746
Free energy at 298.15 K (Hartree): -386.998254
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1960.1969264751
Atomization energy at 298.15 K (kcal/mol): -1973.7686911271
Atomization enthalpy at 298.15 K (kcal/mol): -1985.623591155
Atomization free energy at 298.15 K (kcal/mol): -1817.932478558