Molecule SMILES: CC1=CC2CC3CC2C13
Rotational constants A, B, C (GHz): 3.2765, 1.56613, 1.40322
Dipole moment mu (Debye): 0.2924
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1032.286
Zero-point vibrational energy (Hartree): 0.186104
Internal energy at 0 K (Hartree): -349.95565
Internal energy at 298.15 K (Hartree): -349.948649
Enthalpy at 298.15 K (Hartree): -349.947705
Free energy at 298.15 K (Hartree): -349.986624
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -2090.499797834
Atomization energy at 298.15 K (kcal/mol): -2104.7718625301
Atomization enthalpy at 298.15 K (kcal/mol): -2116.626762558
Atomization free energy at 298.15 K (kcal/mol): -1947.5664253231