Molecule SMILES: C1OC2C1C2C1COC1
Rotational constants A, B, C (GHz): 4.16388, 1.0036, 0.95884
Dipole moment mu (Debye): 2.2736
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1273.3739
Zero-point vibrational energy (Hartree): 0.159996
Internal energy at 0 K (Hartree): -422.946832
Internal energy at 298.15 K (Hartree): -422.938912
Enthalpy at 298.15 K (Hartree): -422.937968
Free energy at 298.15 K (Hartree): -422.980651
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1811.95733786
Atomization energy at 298.15 K (kcal/mol): -1823.8743612791
Atomization enthalpy at 298.15 K (kcal/mol): -1834.543269297
Atomization free energy at 298.15 K (kcal/mol): -1683.6681428821