Molecule SMILES: CCCC12CCC1C2C
Rotational constants A, B, C (GHz): 2.86406, 0.94621, 0.84513
Dipole moment mu (Debye): 0.1883
Isotropic polarizability alpha (Bohr^3): 93.55
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1556.9228
Zero-point vibrational energy (Hartree): 0.228826
Internal energy at 0 K (Hartree): -352.340999
Internal energy at 298.15 K (Hartree): -352.330996
Enthalpy at 298.15 K (Hartree): -352.330052
Free energy at 298.15 K (Hartree): -352.375931
Heat capacity at 298.15 K (cal/mol K): 38.144
Atomization energy at 0 K (kcal/mol): -2331.6245236471
Atomization energy at 298.15 K (kcal/mol): -2347.5670173011
Atomization enthalpy at 298.15 K (kcal/mol): -2361.793901349
Atomization free energy at 298.15 K (kcal/mol): -2164.432908214