Molecule SMILES: CNC1=NC2CC2C1=O
Rotational constants A, B, C (GHz): 2.90076, 1.44735, 1.04655
Dipole moment mu (Debye): 0.7503
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1145.8803
Zero-point vibrational energy (Hartree): 0.136941
Internal energy at 0 K (Hartree): -418.029319
Internal energy at 298.15 K (Hartree): -418.020985
Enthalpy at 298.15 K (Hartree): -418.020041
Free energy at 298.15 K (Hartree): -418.062656
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1703.186182818
Atomization energy at 298.15 K (kcal/mol): -1713.065684514
Atomization enthalpy at 298.15 K (kcal/mol): -1722.548600522
Atomization free energy at 298.15 K (kcal/mol): -1587.605300108