Molecule SMILES: CN=C(N)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.49381, 0.92709, 0.73689
Dipole moment mu (Debye): 1.7992
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.1405
Electronic spatial extent r2 (Bohr^2): 1473.7926
Zero-point vibrational energy (Hartree): 0.12288
Internal energy at 0 K (Hartree): -471.251897
Internal energy at 298.15 K (Hartree): -471.24232
Enthalpy at 298.15 K (Hartree): -471.241375
Free energy at 298.15 K (Hartree): -471.286805
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1557.575856913
Atomization energy at 298.15 K (kcal/mol): -1565.78555716
Atomization enthalpy at 298.15 K (kcal/mol): -1574.674849654
Atomization free energy at 298.15 K (kcal/mol): -1449.102141137