Molecule SMILES: CC(=O)C1=C(N)ON=N1
Rotational constants A, B, C (GHz): 2.09516, 1.6848, 0.93931
Dipole moment mu (Debye): 2.4475
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1156.4608
Zero-point vibrational energy (Hartree): 0.098427
Internal energy at 0 K (Hartree): -470.046442
Internal energy at 298.15 K (Hartree): -470.037159
Enthalpy at 298.15 K (Hartree): -470.036214
Free energy at 298.15 K (Hartree): -470.080981
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1428.9936152321
Atomization energy at 298.15 K (kcal/mol): -1435.610697637
Atomization enthalpy at 298.15 K (kcal/mol): -1443.313998121
Atomization free energy at 298.15 K (kcal/mol): -1333.659310407