Molecule SMILES: CCCN=CNC(=O)N
Rotational constants A, B, C (GHz): 4.77847, 0.59008, 0.53063
Dipole moment mu (Debye): 2.4872
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 2074.4828
Zero-point vibrational energy (Hartree): 0.170281
Internal energy at 0 K (Hartree): -436.518187
Internal energy at 298.15 K (Hartree): -436.507675
Enthalpy at 298.15 K (Hartree): -436.506731
Free energy at 298.15 K (Hartree): -436.554615
Heat capacity at 298.15 K (cal/mol K): 37.265
Atomization energy at 0 K (kcal/mol): -1860.665841458
Atomization energy at 298.15 K (kcal/mol): -1871.843659275
Atomization enthalpy at 298.15 K (kcal/mol): -1883.105563298
Atomization free energy at 298.15 K (kcal/mol): -1726.66003949