Molecule SMILES: CCC(O)C1=CC=NN1
Rotational constants A, B, C (GHz): 4.09676, 0.98302, 0.82349
Dipole moment mu (Debye): 3.8872
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1399.7926
Zero-point vibrational energy (Hartree): 0.160307
Internal energy at 0 K (Hartree): -419.231566
Internal energy at 298.15 K (Hartree): -419.222442
Enthalpy at 298.15 K (Hartree): -419.221498
Free energy at 298.15 K (Hartree): -419.266341
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1829.7553756271
Atomization energy at 298.15 K (kcal/mol): -1840.916250701
Atomization enthalpy at 298.15 K (kcal/mol): -1851.585158719
Atomization free energy at 298.15 K (kcal/mol): -1701.705889087