Molecule SMILES: C1COC2=NCCC2=C1
Rotational constants A, B, C (GHz): 3.41707, 1.53598, 1.1067
Dipole moment mu (Debye): 3.6341
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1089.1205
Zero-point vibrational energy (Hartree): 0.15123
Internal energy at 0 K (Hartree): -401.98544
Internal energy at 298.15 K (Hartree): -401.978278
Enthalpy at 298.15 K (Hartree): -401.977333
Free energy at 298.15 K (Hartree): -402.017092
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1824.255886751
Atomization energy at 298.15 K (kcal/mol): -1835.7600092481
Atomization enthalpy at 298.15 K (kcal/mol): -1845.835293752
Atomization free energy at 298.15 K (kcal/mol): -1701.2402774091