Molecule SMILES: CC1CC1C12CC1CO2
Rotational constants A, B, C (GHz): 3.26677, 1.18913, 1.10812
Dipole moment mu (Debye): 1.4748
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1216.2495
Zero-point vibrational energy (Hartree): 0.182336
Internal energy at 0 K (Hartree): -387.035826
Internal energy at 298.15 K (Hartree): -387.027213
Enthalpy at 298.15 K (Hartree): -387.026269
Free energy at 298.15 K (Hartree): -387.069331
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -2004.1351066551
Atomization energy at 298.15 K (kcal/mol): -2017.3949993341
Atomization enthalpy at 298.15 K (kcal/mol): -2029.249899362
Atomization free energy at 298.15 K (kcal/mol): -1862.533935751