Molecule SMILES: c1c(ocn1)C2COC2
Rotational constants A, B, C (GHz): 4.9866, 1.02295, 0.9688
Dipole moment mu (Debye): 0.6745
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1207.6071
Zero-point vibrational energy (Hartree): 0.126413
Internal energy at 0 K (Hartree): -437.889368
Internal energy at 298.15 K (Hartree): -437.882026
Enthalpy at 298.15 K (Hartree): -437.881082
Free energy at 298.15 K (Hartree): -437.922347
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1627.6366092541
Atomization energy at 298.15 K (kcal/mol): -1637.2500471341
Atomization enthalpy at 298.15 K (kcal/mol): -1646.139967137
Atomization free energy at 298.15 K (kcal/mol): -1518.568642455