Molecule SMILES: CCN1C=NCC1=O
Rotational constants A, B, C (GHz): 3.34714, 1.85191, 1.31197
Dipole moment mu (Debye): 2.7214
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 938.8683
Zero-point vibrational energy (Hartree): 0.131518
Internal energy at 0 K (Hartree): -379.975428
Internal energy at 298.15 K (Hartree): -379.96777
Enthalpy at 298.15 K (Hartree): -379.966826
Free energy at 298.15 K (Hartree): -380.008308
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1573.217146247
Atomization energy at 298.15 K (kcal/mol): -1582.631663774
Atomization enthalpy at 298.15 K (kcal/mol): -1591.522211286
Atomization free energy at 298.15 K (kcal/mol): -1466.476610329