Molecule SMILES: CCCC1C2CC1C2C
Rotational constants A, B, C (GHz): 3.43241, 0.84104, 0.76398
Dipole moment mu (Debye): 0.1358
Isotropic polarizability alpha (Bohr^3): 94.41
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3784
Electronic spatial extent r2 (Bohr^2): 1661.5941
Zero-point vibrational energy (Hartree): 0.229314
Internal energy at 0 K (Hartree): -352.312241
Internal energy at 298.15 K (Hartree): -352.302558
Enthalpy at 298.15 K (Hartree): -352.301614
Free energy at 298.15 K (Hartree): -352.347177
Heat capacity at 298.15 K (cal/mol K): 37.113
Atomization energy at 0 K (kcal/mol): -2313.578619825
Atomization energy at 298.15 K (kcal/mol): -2329.7219163591
Atomization enthalpy at 298.15 K (kcal/mol): -2343.948800407
Atomization free energy at 298.15 K (kcal/mol): -2146.389514428