Molecule SMILES: OC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.77765, 2.19281, 1.44235
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 929.7545
Zero-point vibrational energy (Hartree): 0.178341
Internal energy at 0 K (Hartree): -349.00454
Internal energy at 298.15 K (Hartree): -348.996557
Enthalpy at 298.15 K (Hartree): -348.995613
Free energy at 298.15 K (Hartree): -349.037436
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1888.3509110291
Atomization energy at 298.15 K (kcal/mol): -1901.1169541251
Atomization enthalpy at 298.15 K (kcal/mol): -1912.379485657
Atomization free energy at 298.15 K (kcal/mol): -1755.494705549