Molecule SMILES: CC(O)CN1C=CC=N1
Rotational constants A, B, C (GHz): 4.16078, 0.98816, 0.90772
Dipole moment mu (Debye): 1.0116
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1337.8003
Zero-point vibrational energy (Hartree): 0.160296
Internal energy at 0 K (Hartree): -419.230264
Internal energy at 298.15 K (Hartree): -419.221415
Enthalpy at 298.15 K (Hartree): -419.220471
Free energy at 298.15 K (Hartree): -419.264635
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1828.938358909
Atomization energy at 298.15 K (kcal/mol): -1840.271798958
Atomization enthalpy at 298.15 K (kcal/mol): -1850.940706976
Atomization free energy at 298.15 K (kcal/mol): -1700.635358733