Molecule SMILES: Cc1c(cn[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.30051, 1.87983, 1.04189
Dipole moment mu (Debye): 4.6309
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1086.8752
Zero-point vibrational energy (Hartree): 0.126134
Internal energy at 0 K (Hartree): -434.120883
Internal energy at 298.15 K (Hartree): -434.11266
Enthalpy at 298.15 K (Hartree): -434.111716
Free energy at 298.15 K (Hartree): -434.153456
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1612.03924555
Atomization energy at 298.15 K (kcal/mol): -1621.099220492
Atomization enthalpy at 298.15 K (kcal/mol): -1629.989140495
Atomization free energy at 298.15 K (kcal/mol): -1502.356319931