Molecule SMILES: CC(O)CC1=CNN=C1
Rotational constants A, B, C (GHz): 4.31402, 0.9022, 0.77817
Dipole moment mu (Debye): 3.2942
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1460.1985
Zero-point vibrational energy (Hartree): 0.160347
Internal energy at 0 K (Hartree): -419.229656
Internal energy at 298.15 K (Hartree): -419.220687
Enthalpy at 298.15 K (Hartree): -419.219743
Free energy at 298.15 K (Hartree): -419.264107
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1828.556833437
Atomization energy at 298.15 K (kcal/mol): -1839.814972406
Atomization enthalpy at 298.15 K (kcal/mol): -1850.483880424
Atomization free energy at 298.15 K (kcal/mol): -1700.3040339811