Molecule SMILES: C1CCCC=CCC1
Rotational constants A, B, C (GHz): 2.43417, 2.20565, 1.35219
Dipole moment mu (Debye): 0.2915
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1001.1092
Zero-point vibrational energy (Hartree): 0.203538
Internal energy at 0 K (Hartree): -313.085473
Internal energy at 298.15 K (Hartree): -313.077743
Enthalpy at 298.15 K (Hartree): -313.076799
Free energy at 298.15 K (Hartree): -313.117008
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -2075.470329775
Atomization energy at 298.15 K (kcal/mol): -2090.1728656451
Atomization enthalpy at 298.15 K (kcal/mol): -2102.621389187
Atomization free energy at 298.15 K (kcal/mol): -1928.645146446