Molecule SMILES: O=C1C2C3N2C1C31CN1
Rotational constants A, B, C (GHz): 3.37782, 1.59111, 1.31702
Dipole moment mu (Debye): 3.8918
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 952.9048
Zero-point vibrational energy (Hartree): 0.11363
Internal energy at 0 K (Hartree): -416.725931
Internal energy at 298.15 K (Hartree): -416.719275
Enthalpy at 298.15 K (Hartree): -416.718331
Free energy at 298.15 K (Hartree): -416.756981
Heat capacity at 298.15 K (cal/mol K): 26.414
Atomization energy at 0 K (kcal/mol): -1513.15010224
Atomization energy at 298.15 K (kcal/mol): -1522.3054585501
Atomization enthalpy at 298.15 K (kcal/mol): -1530.602382548
Atomization free energy at 298.15 K (kcal/mol): -1409.505068219