Molecule SMILES: C(C(=O)N)N=CNC=O
Rotational constants A, B, C (GHz): 3.89285, 0.75814, 0.71929
Dipole moment mu (Debye): 2.6979
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1566.4355
Zero-point vibrational energy (Hartree): 0.123226
Internal energy at 0 K (Hartree): -471.251277
Internal energy at 298.15 K (Hartree): -471.241555
Enthalpy at 298.15 K (Hartree): -471.240611
Free energy at 298.15 K (Hartree): -471.287761
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1557.186801333
Atomization energy at 298.15 K (kcal/mol): -1565.305512775
Atomization enthalpy at 298.15 K (kcal/mol): -1574.195432778
Atomization free energy at 298.15 K (kcal/mol): -1449.702039741