Molecule SMILES: CCC1=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.07707, 1.21026, 0.93083
Dipole moment mu (Debye): 1.6222
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1250.092
Zero-point vibrational energy (Hartree): 0.137027
Internal energy at 0 K (Hartree): -418.077637
Internal energy at 298.15 K (Hartree): -418.069094
Enthalpy at 298.15 K (Hartree): -418.06815
Free energy at 298.15 K (Hartree): -418.111224
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1733.5061626801
Atomization energy at 298.15 K (kcal/mol): -1743.2545149951
Atomization enthalpy at 298.15 K (kcal/mol): -1752.7374310031
Atomization free energy at 298.15 K (kcal/mol): -1618.0821572201