Molecule SMILES: OCC1OC1C1CCC1
Rotational constants A, B, C (GHz): 3.91583, 0.8051, 0.74494
Dipole moment mu (Debye): 2.1625
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1585.861
Zero-point vibrational energy (Hartree): 0.182347
Internal energy at 0 K (Hartree): -424.187185
Internal energy at 298.15 K (Hartree): -424.17792
Enthalpy at 298.15 K (Hartree): -424.176976
Free energy at 298.15 K (Hartree): -424.222411
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1962.4383886231
Atomization energy at 298.15 K (kcal/mol): -1975.288517925
Atomization enthalpy at 298.15 K (kcal/mol): -1987.1434179531
Atomization free energy at 298.15 K (kcal/mol): -1821.661137036