Molecule SMILES: Cc1cn(c(n1)C=O)C
Rotational constants A, B, C (GHz): 2.47989, 1.3905, 0.90098
Dipole moment mu (Debye): 6.1563
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1267.693
Zero-point vibrational energy (Hartree): 0.135483
Internal energy at 0 K (Hartree): -418.061346
Internal energy at 298.15 K (Hartree): -418.052257
Enthalpy at 298.15 K (Hartree): -418.051313
Free energy at 298.15 K (Hartree): -418.095843
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1723.283413561
Atomization energy at 298.15 K (kcal/mol): -1732.689145962
Atomization enthalpy at 298.15 K (kcal/mol): -1742.17206197
Atomization free energy at 298.15 K (kcal/mol): -1608.430441291