Molecule SMILES: CCOC1COC(=N)O1
Rotational constants A, B, C (GHz): 3.41435, 0.99297, 0.87256
Dipole moment mu (Debye): 3.7713
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1379.382
Zero-point vibrational energy (Hartree): 0.147516
Internal energy at 0 K (Hartree): -476.245018
Internal energy at 298.15 K (Hartree): -476.236193
Enthalpy at 298.15 K (Hartree): -476.235249
Free energy at 298.15 K (Hartree): -476.279822
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1713.7917124271
Atomization energy at 298.15 K (kcal/mol): -1724.2510324391
Atomization enthalpy at 298.15 K (kcal/mol): -1734.3269444521
Atomization free energy at 298.15 K (kcal/mol): -1592.241964109