Molecule SMILES: C1C2C3CCC4C1C2C34
Rotational constants A, B, C (GHz): 2.75059, 2.04256, 1.9137
Dipole moment mu (Debye): 0.0955
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 880.8918
Zero-point vibrational energy (Hartree): 0.187605
Internal energy at 0 K (Hartree): -349.927192
Internal energy at 298.15 K (Hartree): -349.921103
Enthalpy at 298.15 K (Hartree): -349.920159
Free energy at 298.15 K (Hartree): -349.957165
Heat capacity at 298.15 K (cal/mol K): 27.401
Atomization energy at 0 K (kcal/mol): -2072.642146712
Atomization energy at 298.15 K (kcal/mol): -2087.4864996161
Atomization enthalpy at 298.15 K (kcal/mol): -2099.341399644
Atomization free energy at 298.15 K (kcal/mol): -1929.080637692