Molecule SMILES: c1coc(=NCC=O)o1
Rotational constants A, B, C (GHz): 7.01452, 0.75113, 0.68581
Dipole moment mu (Debye): 5.4799
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1519.3398
Zero-point vibrational energy (Hartree): 0.09897
Internal energy at 0 K (Hartree): -473.832417
Internal energy at 298.15 K (Hartree): -473.824194
Enthalpy at 298.15 K (Hartree): -473.82325
Free energy at 298.15 K (Hartree): -473.867833
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1455.5661113461
Atomization energy at 298.15 K (kcal/mol): -1462.8489808
Atomization enthalpy at 298.15 K (kcal/mol): -1470.552908793
Atomization free energy at 298.15 K (kcal/mol): -1361.1423220801