Molecule SMILES: c1c(onn1)C2COC2
Rotational constants A, B, C (GHz): 5.08517, 1.01807, 0.96783
Dipole moment mu (Debye): 3.4771
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1190.5656
Zero-point vibrational energy (Hartree): 0.11328
Internal energy at 0 K (Hartree): -453.895393
Internal energy at 298.15 K (Hartree): -453.888011
Enthalpy at 298.15 K (Hartree): -453.887067
Free energy at 298.15 K (Hartree): -453.928522
Heat capacity at 298.15 K (cal/mol K): 26.3
Atomization energy at 0 K (kcal/mol): -1482.8131796351
Atomization energy at 298.15 K (kcal/mol): -1491.5123369021
Atomization enthalpy at 298.15 K (kcal/mol): -1499.8092609001
Atomization free energy at 298.15 K (kcal/mol): -1380.216713153