Molecule SMILES: CC12NCC1=CNC2=O
Rotational constants A, B, C (GHz): 2.56457, 1.83255, 1.33195
Dipole moment mu (Debye): 3.6272
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 980.3187
Zero-point vibrational energy (Hartree): 0.137363
Internal energy at 0 K (Hartree): -417.997179
Internal energy at 298.15 K (Hartree): -417.989342
Enthalpy at 298.15 K (Hartree): -417.988398
Free energy at 298.15 K (Hartree): -418.029186
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1683.0180435581
Atomization energy at 298.15 K (kcal/mol): -1693.2094172271
Atomization enthalpy at 298.15 K (kcal/mol): -1702.692333235
Atomization free energy at 298.15 K (kcal/mol): -1566.602573878