Molecule SMILES: CC1C(O)C11CC=CC1
Rotational constants A, B, C (GHz): 2.79999, 1.20937, 1.1818
Dipole moment mu (Debye): 1.3981
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1197.834
Zero-point vibrational energy (Hartree): 0.182374
Internal energy at 0 K (Hartree): -387.087033
Internal energy at 298.15 K (Hartree): -387.078017
Enthalpy at 298.15 K (Hartree): -387.077073
Free energy at 298.15 K (Hartree): -387.120715
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -2036.2679600181
Atomization energy at 298.15 K (kcal/mol): -2049.27496657
Atomization enthalpy at 298.15 K (kcal/mol): -2061.129866598
Atomization free energy at 298.15 K (kcal/mol): -1894.777858207