Molecule SMILES: CC(O)C1=CC=C(N)N1
Rotational constants A, B, C (GHz): 3.67848, 1.03636, 0.83708
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1378.238
Zero-point vibrational energy (Hartree): 0.160014
Internal energy at 0 K (Hartree): -419.241859
Internal energy at 298.15 K (Hartree): -419.232485
Enthalpy at 298.15 K (Hartree): -419.231541
Free energy at 298.15 K (Hartree): -419.276028
Heat capacity at 298.15 K (cal/mol K): 35.351
Atomization energy at 0 K (kcal/mol): -1836.214325764
Atomization energy at 298.15 K (kcal/mol): -1847.218323588
Atomization enthalpy at 298.15 K (kcal/mol): -1857.887231606
Atomization free energy at 298.15 K (kcal/mol): -1707.7845687701