Molecule SMILES: CC(O)C1=CC(C)=NN1
Rotational constants A, B, C (GHz): 3.9371, 1.00144, 0.82548
Dipole moment mu (Debye): 2.2452
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1408.0136
Zero-point vibrational energy (Hartree): 0.159604
Internal energy at 0 K (Hartree): -419.240251
Internal energy at 298.15 K (Hartree): -419.230913
Enthalpy at 298.15 K (Hartree): -419.229969
Free energy at 298.15 K (Hartree): -419.274757
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1835.2052912921
Atomization energy at 298.15 K (kcal/mol): -1846.23187944
Atomization enthalpy at 298.15 K (kcal/mol): -1856.900787458
Atomization free energy at 298.15 K (kcal/mol): -1706.9870048311