Molecule SMILES: C1C2CC1C21CCCC1
Rotational constants A, B, C (GHz): 3.50768, 1.34599, 1.14162
Dipole moment mu (Debye): 0.2069
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3636
Electronic spatial extent r2 (Bohr^2): 1169.394
Zero-point vibrational energy (Hartree): 0.209303
Internal energy at 0 K (Hartree): -351.119142
Internal energy at 298.15 K (Hartree): -351.111605
Enthalpy at 298.15 K (Hartree): -351.110661
Free energy at 298.15 K (Hartree): -351.15124
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -2192.7498793481
Atomization energy at 298.15 K (kcal/mol): -2208.4627047081
Atomization enthalpy at 298.15 K (kcal/mol): -2221.503596746
Atomization free energy at 298.15 K (kcal/mol): -2037.150865181