Molecule SMILES: CN(CCO)C(=N)C=O
Rotational constants A, B, C (GHz): 2.79021, 1.08637, 0.8919
Dipole moment mu (Debye): 3.9685
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1333.2
Zero-point vibrational energy (Hartree): 0.158069
Internal energy at 0 K (Hartree): -456.339512
Internal energy at 298.15 K (Hartree): -456.32954
Enthalpy at 298.15 K (Hartree): -456.328596
Free energy at 298.15 K (Hartree): -456.375429
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -1760.8166093781
Atomization energy at 298.15 K (kcal/mol): -1771.444729311
Atomization enthalpy at 298.15 K (kcal/mol): -1782.113637329
Atomization free energy at 298.15 K (kcal/mol): -1633.227714444