Molecule SMILES: CCOC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.12603, 1.10877, 0.99012
Dipole moment mu (Debye): 3.3607
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1273.583
Zero-point vibrational energy (Hartree): 0.146319
Internal energy at 0 K (Hartree): -439.041175
Internal energy at 298.15 K (Hartree): -439.032536
Enthalpy at 298.15 K (Hartree): -439.031592
Free energy at 298.15 K (Hartree): -439.075408
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1722.5542481031
Atomization energy at 298.15 K (kcal/mol): -1733.1309122981
Atomization enthalpy at 298.15 K (kcal/mol): -1743.206824311
Atomization free energy at 298.15 K (kcal/mol): -1600.902215818