Molecule SMILES: NC1=CNC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.28523, 1.44744, 1.00608
Dipole moment mu (Debye): 4.2918
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1085.4794
Zero-point vibrational energy (Hartree): 0.102923
Internal energy at 0 K (Hartree): -470.069108
Internal energy at 298.15 K (Hartree): -470.061397
Enthalpy at 298.15 K (Hartree): -470.060453
Free energy at 298.15 K (Hartree): -470.101296
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1443.216734226
Atomization energy at 298.15 K (kcal/mol): -1450.820260779
Atomization enthalpy at 298.15 K (kcal/mol): -1458.524188772
Atomization free energy at 298.15 K (kcal/mol): -1346.407155742