Molecule SMILES: CCOc1coc(=O)o1
Rotational constants A, B, C (GHz): 4.88199, 0.89857, 0.78112
Dipole moment mu (Debye): 4.777
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1413.6852
Zero-point vibrational energy (Hartree): 0.111306
Internal energy at 0 K (Hartree): -494.939851
Internal energy at 298.15 K (Hartree): -494.931515
Enthalpy at 298.15 K (Hartree): -494.930571
Free energy at 298.15 K (Hartree): -494.97414
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1534.9102318331
Atomization energy at 298.15 K (kcal/mol): -1543.010745514
Atomization enthalpy at 298.15 K (kcal/mol): -1551.307669512
Atomization free energy at 298.15 K (kcal/mol): -1433.145842285