Molecule SMILES: CC(C=O)N1N=CC=N1
Rotational constants A, B, C (GHz): 3.90629, 1.07835, 1.01784
Dipole moment mu (Debye): 2.0721
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1191.7747
Zero-point vibrational energy (Hartree): 0.124534
Internal energy at 0 K (Hartree): -434.079902
Internal energy at 298.15 K (Hartree): -434.071583
Enthalpy at 298.15 K (Hartree): -434.070639
Free energy at 298.15 K (Hartree): -434.114151
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1586.323299221
Atomization energy at 298.15 K (kcal/mol): -1595.323033299
Atomization enthalpy at 298.15 K (kcal/mol): -1604.2129533021
Atomization free energy at 298.15 K (kcal/mol): -1477.692078686