Molecule SMILES: CC1NCC(N)=CC1=O
Rotational constants A, B, C (GHz): 2.91836, 1.32008, 0.94021
Dipole moment mu (Debye): 5.5201
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1241.8718
Zero-point vibrational energy (Hartree): 0.160646
Internal energy at 0 K (Hartree): -419.242902
Internal energy at 298.15 K (Hartree): -419.234135
Enthalpy at 298.15 K (Hartree): -419.233191
Free energy at 298.15 K (Hartree): -419.276047
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1836.868817651
Atomization energy at 298.15 K (kcal/mol): -1848.253713438
Atomization enthalpy at 298.15 K (kcal/mol): -1858.922621456
Atomization free energy at 298.15 K (kcal/mol): -1707.796491441