Molecule SMILES: OC12CC(C1)CCCC2
Rotational constants A, B, C (GHz): 2.53566, 1.59317, 1.21654
Dipole moment mu (Debye): 1.435
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1122.2066
Zero-point vibrational energy (Hartree): 0.208815
Internal energy at 0 K (Hartree): -388.300639
Internal energy at 298.15 K (Hartree): -388.292613
Enthalpy at 298.15 K (Hartree): -388.291668
Free energy at 298.15 K (Hartree): -388.332332
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -2169.965027558
Atomization energy at 298.15 K (kcal/mol): -2185.3703735081
Atomization enthalpy at 298.15 K (kcal/mol): -2198.410638037
Atomization free energy at 298.15 K (kcal/mol): -2013.855848574