Molecule SMILES: OCC1CCC11CCC1
Rotational constants A, B, C (GHz): 2.82115, 1.10598, 0.9415
Dipole moment mu (Debye): 1.3169
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1356.7993
Zero-point vibrational energy (Hartree): 0.206019
Internal energy at 0 K (Hartree): -388.264057
Internal energy at 298.15 K (Hartree): -388.254736
Enthalpy at 298.15 K (Hartree): -388.253792
Free energy at 298.15 K (Hartree): -388.298349
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -2147.00949332
Atomization energy at 298.15 K (kcal/mol): -2161.602215115
Atomization enthalpy at 298.15 K (kcal/mol): -2174.643107153
Atomization free energy at 298.15 K (kcal/mol): -1992.531210227