Molecule SMILES: Cc1c(nn(n1)C=O)N
Rotational constants A, B, C (GHz): 3.52964, 1.19399, 0.89798
Dipole moment mu (Debye): 5.0844
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1230.6313
Zero-point vibrational energy (Hartree): 0.113237
Internal energy at 0 K (Hartree): -450.156351
Internal energy at 298.15 K (Hartree): -450.147982
Enthalpy at 298.15 K (Hartree): -450.147037
Free energy at 298.15 K (Hartree): -450.18943
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1485.691563418
Atomization energy at 298.15 K (kcal/mol): -1493.770741793
Atomization enthalpy at 298.15 K (kcal/mol): -1502.067038282
Atomization free energy at 298.15 K (kcal/mol): -1382.70353132