Molecule SMILES: C1C2OC1C21CCCO1
Rotational constants A, B, C (GHz): 3.77814, 1.40631, 1.18966
Dipole moment mu (Debye): 3.3446
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1072.5248
Zero-point vibrational energy (Hartree): 0.160336
Internal energy at 0 K (Hartree): -422.956419
Internal energy at 298.15 K (Hartree): -422.94911
Enthalpy at 298.15 K (Hartree): -422.948166
Free energy at 298.15 K (Hartree): -422.988696
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1817.9732666431
Atomization energy at 298.15 K (kcal/mol): -1830.2736980611
Atomization enthalpy at 298.15 K (kcal/mol): -1840.942606079
Atomization free energy at 298.15 K (kcal/mol): -1688.7164527871