Molecule SMILES: CC1CC11CCCC1O
Rotational constants A, B, C (GHz): 2.25696, 1.43876, 1.10061
Dipole moment mu (Debye): 1.3539
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1236.6109
Zero-point vibrational energy (Hartree): 0.206262
Internal energy at 0 K (Hartree): -388.295545
Internal energy at 298.15 K (Hartree): -388.286163
Enthalpy at 298.15 K (Hartree): -388.285219
Free energy at 298.15 K (Hartree): -388.329893
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -2166.7684967121
Atomization energy at 298.15 K (kcal/mol): -2181.3229404581
Atomization enthalpy at 298.15 K (kcal/mol): -2194.363832496
Atomization free energy at 298.15 K (kcal/mol): -2012.3253541231