Molecule SMILES: OC1CCCC2CC1C2
Rotational constants A, B, C (GHz): 2.37997, 1.61837, 1.2058
Dipole moment mu (Debye): 1.4186
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1131.3222
Zero-point vibrational energy (Hartree): 0.209216
Internal energy at 0 K (Hartree): -388.293932
Internal energy at 298.15 K (Hartree): -388.285909
Enthalpy at 298.15 K (Hartree): -388.284965
Free energy at 298.15 K (Hartree): -388.325846
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -2165.756324695
Atomization energy at 298.15 K (kcal/mol): -2181.1635531721
Atomization enthalpy at 298.15 K (kcal/mol): -2194.20444521
Atomization free energy at 298.15 K (kcal/mol): -2009.7858252