Molecule SMILES: CCN=CNC(=O)N
Rotational constants A, B, C (GHz): 5.80086, 0.888, 0.77807
Dipole moment mu (Debye): 2.5429
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1436.2351
Zero-point vibrational energy (Hartree): 0.142014
Internal energy at 0 K (Hartree): -397.229904
Internal energy at 298.15 K (Hartree): -397.22084
Enthalpy at 298.15 K (Hartree): -397.219896
Free energy at 298.15 K (Hartree): -397.264029
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1583.956335273
Atomization energy at 298.15 K (kcal/mol): -1593.376500381
Atomization enthalpy at 298.15 K (kcal/mol): -1602.860043898
Atomization free energy at 298.15 K (kcal/mol): -1471.003460255