Molecule SMILES: COC1OCCCC1O
Rotational constants A, B, C (GHz): 2.64869, 1.36905, 1.04764
Dipole moment mu (Debye): 2.01
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1216.6134
Zero-point vibrational energy (Hartree): 0.183082
Internal energy at 0 K (Hartree): -461.367239
Internal energy at 298.15 K (Hartree): -461.358178
Enthalpy at 298.15 K (Hartree): -461.357234
Free energy at 298.15 K (Hartree): -461.400858
Heat capacity at 298.15 K (cal/mol K): 34.256
Atomization energy at 0 K (kcal/mol): -1938.7480413461
Atomization energy at 298.15 K (kcal/mol): -1951.725554975
Atomization enthalpy at 298.15 K (kcal/mol): -1963.580455003
Atomization free energy at 298.15 K (kcal/mol): -1796.706359124