Molecule SMILES: C1OC2C1C21CCCC1
Rotational constants A, B, C (GHz): 3.76572, 1.23498, 1.10705
Dipole moment mu (Debye): 1.6313
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1174.1646
Zero-point vibrational energy (Hartree): 0.184635
Internal energy at 0 K (Hartree): -387.059165
Internal energy at 298.15 K (Hartree): -387.051396
Enthalpy at 298.15 K (Hartree): -387.050452
Free energy at 298.15 K (Hartree): -387.092173
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -2018.7805392061
Atomization energy at 298.15 K (kcal/mol): -2032.570049481
Atomization enthalpy at 298.15 K (kcal/mol): -2044.424949509
Atomization free energy at 298.15 K (kcal/mol): -1876.8674963291