Molecule SMILES: CC(C=O)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.65768, 1.04518, 0.95608
Dipole moment mu (Debye): 3.9312
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1234.9657
Zero-point vibrational energy (Hartree): 0.124309
Internal energy at 0 K (Hartree): -434.077805
Internal energy at 298.15 K (Hartree): -434.069362
Enthalpy at 298.15 K (Hartree): -434.068418
Free energy at 298.15 K (Hartree): -434.112613
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1585.0074128481
Atomization energy at 298.15 K (kcal/mol): -1593.92933581
Atomization enthalpy at 298.15 K (kcal/mol): -1602.819255813
Atomization free energy at 298.15 K (kcal/mol): -1476.726969844