Molecule SMILES: CC1=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.8662, 1.8224, 1.24803
Dipole moment mu (Debye): 1.5759
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 914.6132
Zero-point vibrational energy (Hartree): 0.108202
Internal energy at 0 K (Hartree): -378.790049
Internal energy at 298.15 K (Hartree): -378.782731
Enthalpy at 298.15 K (Hartree): -378.781787
Free energy at 298.15 K (Hartree): -378.821721
Heat capacity at 298.15 K (cal/mol K): 26.77
Atomization energy at 0 K (kcal/mol): -1457.2327752501
Atomization energy at 298.15 K (kcal/mol): -1465.0835403491
Atomization enthalpy at 298.15 K (kcal/mol): -1472.788095851
Atomization free energy at 298.15 K (kcal/mol): -1363.1051702321