Molecule SMILES: C1COC1=NCCC=O
Rotational constants A, B, C (GHz): 6.77199, 0.5899, 0.56205
Dipole moment mu (Debye): 5.1075
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1908.5663
Zero-point vibrational energy (Hartree): 0.145985
Internal energy at 0 K (Hartree): -439.085512
Internal energy at 298.15 K (Hartree): -439.076127
Enthalpy at 298.15 K (Hartree): -439.075182
Free energy at 298.15 K (Hartree): -439.122303
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1750.376114636
Atomization energy at 298.15 K (kcal/mol): -1760.4846571171
Atomization enthalpy at 298.15 K (kcal/mol): -1770.559941621
Atomization free energy at 298.15 K (kcal/mol): -1630.329250373