Molecule SMILES: OCC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.78853, 1.21955, 0.94184
Dipole moment mu (Debye): 1.1663
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1313.5657
Zero-point vibrational energy (Hartree): 0.208208
Internal energy at 0 K (Hartree): -388.291411
Internal energy at 298.15 K (Hartree): -388.282603
Enthalpy at 298.15 K (Hartree): -388.281659
Free energy at 298.15 K (Hartree): -388.324769
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -2164.174374506
Atomization energy at 298.15 K (kcal/mol): -2179.089008418
Atomization enthalpy at 298.15 K (kcal/mol): -2192.129900456
Atomization free energy at 298.15 K (kcal/mol): -2009.109998007