Molecule SMILES: OCC1OCCC11CC1
Rotational constants A, B, C (GHz): 2.34351, 1.45851, 1.0295
Dipole moment mu (Debye): 2.8035
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1212.419
Zero-point vibrational energy (Hartree): 0.183592
Internal energy at 0 K (Hartree): -424.212867
Internal energy at 298.15 K (Hartree): -424.204188
Enthalpy at 298.15 K (Hartree): -424.203244
Free energy at 298.15 K (Hartree): -424.246737
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1978.5540747611
Atomization energy at 298.15 K (kcal/mol): -1991.771924337
Atomization enthalpy at 298.15 K (kcal/mol): -2003.626824365
Atomization free energy at 298.15 K (kcal/mol): -1836.92592097