Molecule SMILES: CC12NC1C1NC21C=O
Rotational constants A, B, C (GHz): 3.01684, 1.50892, 1.15448
Dipole moment mu (Debye): 4.136
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1061.4356
Zero-point vibrational energy (Hartree): 0.134811
Internal energy at 0 K (Hartree): -417.912243
Internal energy at 298.15 K (Hartree): -417.904252
Enthalpy at 298.15 K (Hartree): -417.903308
Free energy at 298.15 K (Hartree): -417.944463
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1629.719939134
Atomization energy at 298.15 K (kcal/mol): -1639.814676417
Atomization enthalpy at 298.15 K (kcal/mol): -1649.297592425
Atomization free energy at 298.15 K (kcal/mol): -1513.438128871