Molecule SMILES: C1CC2C=CCC3C1C23
Rotational constants A, B, C (GHz): 2.48187, 2.01655, 1.53633
Dipole moment mu (Debye): 0.2623
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 967.1623
Zero-point vibrational energy (Hartree): 0.187481
Internal energy at 0 K (Hartree): -349.969647
Internal energy at 298.15 K (Hartree): -349.962845
Enthalpy at 298.15 K (Hartree): -349.961901
Free energy at 298.15 K (Hartree): -350.000485
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -2099.2830413071
Atomization energy at 298.15 K (kcal/mol): -2113.6799802941
Atomization enthalpy at 298.15 K (kcal/mol): -2125.534880322
Atomization free energy at 298.15 K (kcal/mol): -1956.2643275721