Molecule SMILES: O=C1CCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.7502, 1.76119, 1.33776
Dipole moment mu (Debye): 3.4592
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 995.1684
Zero-point vibrational energy (Hartree): 0.162342
Internal energy at 0 K (Hartree): -385.897866
Internal energy at 298.15 K (Hartree): -385.890921
Enthalpy at 298.15 K (Hartree): -385.889977
Free energy at 298.15 K (Hartree): -385.929132
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1917.9065849291
Atomization energy at 298.15 K (kcal/mol): -1930.4360571321
Atomization enthalpy at 298.15 K (kcal/mol): -1941.10496515
Atomization free energy at 298.15 K (kcal/mol): -1788.2713831461