Molecule SMILES: CC1=CC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.08563, 1.83431, 0.9819
Dipole moment mu (Debye): 4.0774
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1137.1559
Zero-point vibrational energy (Hartree): 0.113555
Internal energy at 0 K (Hartree): -454.021437
Internal energy at 298.15 K (Hartree): -454.013538
Enthalpy at 298.15 K (Hartree): -454.012593
Free energy at 298.15 K (Hartree): -454.054107
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1561.9069240311
Atomization energy at 298.15 K (kcal/mol): -1570.281659145
Atomization enthalpy at 298.15 K (kcal/mol): -1578.577955634
Atomization free energy at 298.15 K (kcal/mol): -1459.0224309181