Molecule SMILES: Cc1cn(cc1C=O)C
Rotational constants A, B, C (GHz): 2.35144, 1.36146, 0.87163
Dipole moment mu (Debye): 4.9266
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1313.7629
Zero-point vibrational energy (Hartree): 0.14721
Internal energy at 0 K (Hartree): -402.007732
Internal energy at 298.15 K (Hartree): -401.998414
Enthalpy at 298.15 K (Hartree): -401.99747
Free energy at 298.15 K (Hartree): -402.043109
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1838.244317379
Atomization energy at 298.15 K (kcal/mol): -1848.3955304721
Atomization enthalpy at 298.15 K (kcal/mol): -1858.471442485
Atomization free energy at 298.15 K (kcal/mol): -1717.5661790621