Molecule SMILES: OC1CC2C3CCC3C12
Rotational constants A, B, C (GHz): 2.69807, 1.62072, 1.405
Dipole moment mu (Debye): 1.3365
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1029.3367
Zero-point vibrational energy (Hartree): 0.184605
Internal energy at 0 K (Hartree): -387.033983
Internal energy at 298.15 K (Hartree): -387.026414
Enthalpy at 298.15 K (Hartree): -387.02547
Free energy at 298.15 K (Hartree): -387.065632
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -2002.978607568
Atomization energy at 298.15 K (kcal/mol): -2016.8936196431
Atomization enthalpy at 298.15 K (kcal/mol): -2028.748519671
Atomization free energy at 298.15 K (kcal/mol): -1860.21277996