Molecule SMILES: OC12COCC1COC2
Rotational constants A, B, C (GHz): 2.35061, 1.7712, 1.37489
Dipole moment mu (Debye): 1.0286
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1002.769
Zero-point vibrational energy (Hartree): 0.161234
Internal energy at 0 K (Hartree): -460.163184
Internal energy at 298.15 K (Hartree): -460.155424
Enthalpy at 298.15 K (Hartree): -460.15448
Free energy at 298.15 K (Hartree): -460.195432
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1811.0443122651
Atomization energy at 298.15 K (kcal/mol): -1823.061109615
Atomization enthalpy at 298.15 K (kcal/mol): -1833.730017633
Atomization free energy at 298.15 K (kcal/mol): -1681.513276976