Molecule SMILES: CN=CNC(=O)NC=O
Rotational constants A, B, C (GHz): 7.61443, 0.61982, 0.5752
Dipole moment mu (Debye): 4.635
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1851.9408
Zero-point vibrational energy (Hartree): 0.122815
Internal energy at 0 K (Hartree): -471.26195
Internal energy at 298.15 K (Hartree): -471.252148
Enthalpy at 298.15 K (Hartree): -471.251203
Free energy at 298.15 K (Hartree): -471.298091
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1563.88420489
Atomization energy at 298.15 K (kcal/mol): -1571.952715612
Atomization enthalpy at 298.15 K (kcal/mol): -1580.842008106
Atomization free energy at 298.15 K (kcal/mol): -1456.184207711