Molecule SMILES: COCC1=CCOC1=N
Rotational constants A, B, C (GHz): 3.4708, 0.9929, 0.78341
Dipole moment mu (Debye): 2.2134
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1439.213
Zero-point vibrational energy (Hartree): 0.147501
Internal energy at 0 K (Hartree): -439.098451
Internal energy at 298.15 K (Hartree): -439.089593
Enthalpy at 298.15 K (Hartree): -439.088649
Free energy at 298.15 K (Hartree): -439.132818
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1758.4954535871
Atomization energy at 298.15 K (kcal/mol): -1768.934693311
Atomization enthalpy at 298.15 K (kcal/mol): -1779.010605324
Atomization free energy at 298.15 K (kcal/mol): -1636.927507508