Molecule SMILES: CCOC1=NCCOC1
Rotational constants A, B, C (GHz): 4.33819, 0.90234, 0.77432
Dipole moment mu (Debye): 0.9102
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1507.7196
Zero-point vibrational energy (Hartree): 0.171493
Internal energy at 0 K (Hartree): -440.29812
Internal energy at 298.15 K (Hartree): -440.289127
Enthalpy at 298.15 K (Hartree): -440.288183
Free energy at 298.15 K (Hartree): -440.33239
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1883.446928194
Atomization energy at 298.15 K (kcal/mol): -1895.578559691
Atomization enthalpy at 298.15 K (kcal/mol): -1906.840463714
Atomization free energy at 298.15 K (kcal/mol): -1748.44715197