Molecule SMILES: Cn1cc(ncc1=O)N
Rotational constants A, B, C (GHz): 3.22034, 1.39936, 0.98266
Dipole moment mu (Debye): 4.5398
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1371
Electronic spatial extent r2 (Bohr^2): 1148.9083
Zero-point vibrational energy (Hartree): 0.125545
Internal energy at 0 K (Hartree): -434.121823
Internal energy at 298.15 K (Hartree): -434.113372
Enthalpy at 298.15 K (Hartree): -434.112428
Free energy at 298.15 K (Hartree): -434.156083
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1612.62910401
Atomization energy at 298.15 K (kcal/mol): -1621.5460069
Atomization enthalpy at 298.15 K (kcal/mol): -1630.435926903
Atomization free energy at 298.15 K (kcal/mol): -1504.004786074