Molecule SMILES: OCC1OC11CCC1O
Rotational constants A, B, C (GHz): 3.13796, 1.01877, 0.90824
Dipole moment mu (Debye): 3.1461
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1337.7935
Zero-point vibrational energy (Hartree): 0.157561
Internal energy at 0 K (Hartree): -460.121254
Internal energy at 298.15 K (Hartree): -460.111937
Enthalpy at 298.15 K (Hartree): -460.110993
Free energy at 298.15 K (Hartree): -460.155744
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1784.7328598951
Atomization energy at 298.15 K (kcal/mol): -1795.772625732
Atomization enthalpy at 298.15 K (kcal/mol): -1806.44153375
Atomization free energy at 298.15 K (kcal/mol): -1656.6086997841