Molecule SMILES: C1C2C1C1CC2CC=C1
Rotational constants A, B, C (GHz): 2.4693, 1.92851, 1.83441
Dipole moment mu (Debye): 0.2683
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 924.2392
Zero-point vibrational energy (Hartree): 0.187263
Internal energy at 0 K (Hartree): -349.958744
Internal energy at 298.15 K (Hartree): -349.952173
Enthalpy at 298.15 K (Hartree): -349.951229
Free energy at 298.15 K (Hartree): -349.989066
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -2092.4413106801
Atomization energy at 298.15 K (kcal/mol): -2106.9832042461
Atomization enthalpy at 298.15 K (kcal/mol): -2118.838104274
Atomization free energy at 298.15 K (kcal/mol): -1949.098802301