Molecule SMILES: C1C2C3C4C3C1CCC24
Rotational constants A, B, C (GHz): 2.66908, 2.12151, 1.92779
Dipole moment mu (Debye): 0.0988
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 874.6644
Zero-point vibrational energy (Hartree): 0.188274
Internal energy at 0 K (Hartree): -349.95473
Internal energy at 298.15 K (Hartree): -349.948676
Enthalpy at 298.15 K (Hartree): -349.947731
Free energy at 298.15 K (Hartree): -349.984598
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -2089.922489554
Atomization energy at 298.15 K (kcal/mol): -2104.7888052731
Atomization enthalpy at 298.15 K (kcal/mol): -2116.643077792
Atomization free energy at 298.15 K (kcal/mol): -1946.2950920891