Molecule SMILES: C1C2CCC3CCCC123
Rotational constants A, B, C (GHz): 2.66374, 1.70745, 1.27389
Dipole moment mu (Debye): 0.2003
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1090.5715
Zero-point vibrational energy (Hartree): 0.209891
Internal energy at 0 K (Hartree): -351.179249
Internal energy at 298.15 K (Hartree): -351.171616
Enthalpy at 298.15 K (Hartree): -351.170671
Free energy at 298.15 K (Hartree): -351.211115
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -2230.4675628111
Atomization energy at 298.15 K (kcal/mol): -2246.1201473071
Atomization enthalpy at 298.15 K (kcal/mol): -2259.160411836
Atomization free energy at 298.15 K (kcal/mol): -2074.7229665561