Molecule SMILES: C1CC2=CCC3C1C23
Rotational constants A, B, C (GHz): 3.65428, 2.53685, 1.98118
Dipole moment mu (Debye): 0.5592
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 750.2823
Zero-point vibrational energy (Hartree): 0.157357
Internal energy at 0 K (Hartree): -310.633429
Internal energy at 298.15 K (Hartree): -310.627565
Enthalpy at 298.15 K (Hartree): -310.626621
Free energy at 298.15 K (Hartree): -310.662917
Heat capacity at 298.15 K (cal/mol K): 25.053
Atomization energy at 0 K (kcal/mol): -1792.493891207
Atomization energy at 298.15 K (kcal/mol): -1804.8131478951
Atomization enthalpy at 298.15 K (kcal/mol): -1814.889687417
Atomization free energy at 298.15 K (kcal/mol): -1671.126120499