Molecule SMILES: NC(=O)C1=NC2CC2N1
Rotational constants A, B, C (GHz): 4.16221, 1.21643, 1.01178
Dipole moment mu (Debye): 1.3985
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1144.2547
Zero-point vibrational energy (Hartree): 0.125682
Internal energy at 0 K (Hartree): -434.101725
Internal energy at 298.15 K (Hartree): -434.093553
Enthalpy at 298.15 K (Hartree): -434.092608
Free energy at 298.15 K (Hartree): -434.135042
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1600.017428128
Atomization energy at 298.15 K (kcal/mol): -1609.109406029
Atomization enthalpy at 298.15 K (kcal/mol): -1617.998698523
Atomization free energy at 298.15 K (kcal/mol): -1490.801369205