Molecule SMILES: C1C2CCCCC=CC12
Rotational constants A, B, C (GHz): 2.20915, 1.66428, 1.16557
Dipole moment mu (Debye): 0.4477
Isotropic polarizability alpha (Bohr^3): 90.85
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1165.5958
Zero-point vibrational energy (Hartree): 0.209291
Internal energy at 0 K (Hartree): -351.146148
Internal energy at 298.15 K (Hartree): -351.137918
Enthalpy at 298.15 K (Hartree): -351.136974
Free energy at 298.15 K (Hartree): -351.178584
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -2209.696387402
Atomization energy at 298.15 K (kcal/mol): -2224.9743490251
Atomization enthalpy at 298.15 K (kcal/mol): -2238.015241063
Atomization free energy at 298.15 K (kcal/mol): -2054.3094712771