Molecule SMILES: CC1C=CCC=CC=C1
Rotational constants A, B, C (GHz): 2.3906, 1.54687, 1.07338
Dipole moment mu (Debye): 0.0601
Isotropic polarizability alpha (Bohr^3): 91.74
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1197.3672
Zero-point vibrational energy (Hartree): 0.183661
Internal energy at 0 K (Hartree): -349.95988
Internal energy at 298.15 K (Hartree): -349.951394
Enthalpy at 298.15 K (Hartree): -349.95045
Free energy at 298.15 K (Hartree): -349.992566
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -2093.154160904
Atomization energy at 298.15 K (kcal/mol): -2106.4943747351
Atomization enthalpy at 298.15 K (kcal/mol): -2118.349274763
Atomization free energy at 298.15 K (kcal/mol): -1951.2950838011