Molecule SMILES: N=C1CC2=C(O1)N=CO2
Rotational constants A, B, C (GHz): 5.03033, 1.36458, 1.08062
Dipole moment mu (Debye): 1.9979
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1012.7878
Zero-point vibrational energy (Hartree): 0.09173
Internal energy at 0 K (Hartree): -452.765965
Internal energy at 298.15 K (Hartree): -452.759595
Enthalpy at 298.15 K (Hartree): -452.758651
Free energy at 298.15 K (Hartree): -452.79697
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1401.938564697
Atomization energy at 298.15 K (kcal/mol): -1409.495655584
Atomization enthalpy at 298.15 K (kcal/mol): -1416.606587572
Atomization free energy at 298.15 K (kcal/mol): -1311.380230871