Molecule SMILES: CC1CNC=C1C=O
Rotational constants A, B, C (GHz): 3.34432, 1.79934, 1.23011
Dipole moment mu (Debye): 5.2737
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 967.9893
Zero-point vibrational energy (Hartree): 0.143227
Internal energy at 0 K (Hartree): -363.893788
Internal energy at 298.15 K (Hartree): -363.885997
Enthalpy at 298.15 K (Hartree): -363.885053
Free energy at 298.15 K (Hartree): -363.92595
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1670.591482831
Atomization energy at 298.15 K (kcal/mol): -1680.811721914
Atomization enthalpy at 298.15 K (kcal/mol): -1690.295265431
Atomization free energy at 298.15 K (kcal/mol): -1557.023021484