Molecule SMILES: c1noc(=NCC=O)o1
Rotational constants A, B, C (GHz): 7.3527, 0.74158, 0.67988
Dipole moment mu (Debye): 4.1987
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1509.078
Zero-point vibrational energy (Hartree): 0.087017
Internal energy at 0 K (Hartree): -489.859789
Internal energy at 298.15 K (Hartree): -489.85169
Enthalpy at 298.15 K (Hartree): -489.850746
Free energy at 298.15 K (Hartree): -489.895167
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1324.13811635
Atomization energy at 298.15 K (kcal/mol): -1330.609616667
Atomization enthalpy at 298.15 K (kcal/mol): -1337.7205486551
Atomization free energy at 298.15 K (kcal/mol): -1236.067855709