Molecule SMILES: CC(=N)OC(=O)NC=N
Rotational constants A, B, C (GHz): 4.90281, 0.84133, 0.72132
Dipole moment mu (Debye): 5.6592
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1514.6543
Zero-point vibrational energy (Hartree): 0.122983
Internal energy at 0 K (Hartree): -471.250635
Internal energy at 298.15 K (Hartree): -471.241064
Enthalpy at 298.15 K (Hartree): -471.240119
Free energy at 298.15 K (Hartree): -471.286435
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1556.783940555
Atomization energy at 298.15 K (kcal/mol): -1564.997405856
Atomization enthalpy at 298.15 K (kcal/mol): -1573.88669835
Atomization free energy at 298.15 K (kcal/mol): -1448.869962807