Molecule SMILES: OC1CC2=CC3CC3C12
Rotational constants A, B, C (GHz): 2.92152, 1.69566, 1.37326
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 991.8905
Zero-point vibrational energy (Hartree): 0.160921
Internal energy at 0 K (Hartree): -385.848523
Internal energy at 298.15 K (Hartree): -385.841179
Enthalpy at 298.15 K (Hartree): -385.840235
Free energy at 298.15 K (Hartree): -385.879891
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1886.9434083421
Atomization energy at 298.15 K (kcal/mol): -1899.222504454
Atomization enthalpy at 298.15 K (kcal/mol): -1909.891412472
Atomization free energy at 298.15 K (kcal/mol): -1757.372212477