Molecule SMILES: C1CC1C12CC1CO2
Rotational constants A, B, C (GHz): 4.33142, 1.65563, 1.48012
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 916.5813
Zero-point vibrational energy (Hartree): 0.154275
Internal energy at 0 K (Hartree): -347.746061
Internal energy at 298.15 K (Hartree): -347.738921
Enthalpy at 298.15 K (Hartree): -347.737977
Free energy at 298.15 K (Hartree): -347.777515
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1726.495632132
Atomization energy at 298.15 K (kcal/mol): -1738.0135598271
Atomization enthalpy at 298.15 K (kcal/mol): -1748.090099349
Atomization free energy at 298.15 K (kcal/mol): -1606.1055204461