Molecule SMILES: CC1OCCCC11CO1
Rotational constants A, B, C (GHz): 2.32616, 1.69461, 1.12736
Dipole moment mu (Debye): 1.445
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1136.1292
Zero-point vibrational energy (Hartree): 0.183381
Internal energy at 0 K (Hartree): -424.220863
Internal energy at 298.15 K (Hartree): -424.212518
Enthalpy at 298.15 K (Hartree): -424.211574
Free energy at 298.15 K (Hartree): -424.253416
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1983.5716367251
Atomization energy at 298.15 K (kcal/mol): -1996.9990743071
Atomization enthalpy at 298.15 K (kcal/mol): -2008.853974335
Atomization free energy at 298.15 K (kcal/mol): -1841.1170535811