Molecule SMILES: OC12CC3C(C13)C21CC1
Rotational constants A, B, C (GHz): 2.61749, 1.83619, 1.47255
Dipole moment mu (Debye): 1.3735
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 968.3272
Zero-point vibrational energy (Hartree): 0.159585
Internal energy at 0 K (Hartree): -385.820521
Internal energy at 298.15 K (Hartree): -385.81311
Enthalpy at 298.15 K (Hartree): -385.812166
Free energy at 298.15 K (Hartree): -385.851766
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1869.371901324
Atomization energy at 298.15 K (kcal/mol): -1881.6089543331
Atomization enthalpy at 298.15 K (kcal/mol): -1892.277862351
Atomization free energy at 298.15 K (kcal/mol): -1739.7235218521