Molecule SMILES: C1CC2CCCC=C2C1
Rotational constants A, B, C (GHz): 3.13407, 1.36137, 1.01497
Dipole moment mu (Debye): 0.1967
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1243.4766
Zero-point vibrational energy (Hartree): 0.209938
Internal energy at 0 K (Hartree): -351.199694
Internal energy at 298.15 K (Hartree): -351.191816
Enthalpy at 298.15 K (Hartree): -351.190872
Free energy at 298.15 K (Hartree): -351.231957
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -2243.2969843161
Atomization energy at 298.15 K (kcal/mol): -2258.7958291071
Atomization enthalpy at 298.15 K (kcal/mol): -2271.836721145
Atomization free energy at 298.15 K (kcal/mol): -2087.8015091341