Molecule SMILES: CN1C2C3NC2C3C1=O
Rotational constants A, B, C (GHz): 3.39084, 1.57032, 1.22961
Dipole moment mu (Debye): 2.1544
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1012.3974
Zero-point vibrational energy (Hartree): 0.137839
Internal energy at 0 K (Hartree): -417.965675
Internal energy at 298.15 K (Hartree): -417.958261
Enthalpy at 298.15 K (Hartree): -417.957317
Free energy at 298.15 K (Hartree): -417.998516
Heat capacity at 298.15 K (cal/mol K): 28.014
Atomization energy at 0 K (kcal/mol): -1663.249000022
Atomization energy at 298.15 K (kcal/mol): -1673.705809998
Atomization enthalpy at 298.15 K (kcal/mol): -1683.188726006
Atomization free energy at 298.15 K (kcal/mol): -1547.356872848