Molecule SMILES: C1C2OC3=NCCOC123
Rotational constants A, B, C (GHz): 3.19171, 1.82386, 1.29408
Dipole moment mu (Debye): 2.7572
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 948.5439
Zero-point vibrational energy (Hartree): 0.125905
Internal energy at 0 K (Hartree): -437.83145
Internal energy at 298.15 K (Hartree): -437.824746
Enthalpy at 298.15 K (Hartree): -437.823802
Free energy at 298.15 K (Hartree): -437.862348
Heat capacity at 298.15 K (cal/mol K): 26.954
Atomization energy at 0 K (kcal/mol): -1591.2925429921
Atomization energy at 298.15 K (kcal/mol): -1601.306331614
Atomization enthalpy at 298.15 K (kcal/mol): -1610.196251617
Atomization free energy at 298.15 K (kcal/mol): -1480.918729964