Molecule SMILES: COC1COCOC1
Rotational constants A, B, C (GHz): 4.39988, 1.41794, 1.15056
Dipole moment mu (Debye): 1.4809
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1045.0296
Zero-point vibrational energy (Hartree): 0.154648
Internal energy at 0 K (Hartree): -422.060225
Internal energy at 298.15 K (Hartree): -422.052364
Enthalpy at 298.15 K (Hartree): -422.05142
Free energy at 298.15 K (Hartree): -422.09284
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1650.2846640821
Atomization energy at 298.15 K (kcal/mol): -1661.3489027701
Atomization enthalpy at 298.15 K (kcal/mol): -1671.425442292
Atomization free energy at 298.15 K (kcal/mol): -1530.1110430011