Molecule SMILES: Cc1cn(cn1)C(=O)C
Rotational constants A, B, C (GHz): 4.27569, 1.07433, 0.86785
Dipole moment mu (Debye): 1.5602
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1314.6708
Zero-point vibrational energy (Hartree): 0.135857
Internal energy at 0 K (Hartree): -418.084019
Internal energy at 298.15 K (Hartree): -418.075293
Enthalpy at 298.15 K (Hartree): -418.074349
Free energy at 298.15 K (Hartree): -418.117794
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1737.510925118
Atomization energy at 298.15 K (kcal/mol): -1747.144443286
Atomization enthalpy at 298.15 K (kcal/mol): -1756.627359294
Atomization free energy at 298.15 K (kcal/mol): -1622.20489135