Molecule SMILES: NC1=CC(=CO1)C1CN1
Rotational constants A, B, C (GHz): 5.28086, 0.93524, 0.83626
Dipole moment mu (Debye): 2.643
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1354.0962
Zero-point vibrational energy (Hartree): 0.137619
Internal energy at 0 K (Hartree): -418.000163
Internal energy at 298.15 K (Hartree): -417.991915
Enthalpy at 298.15 K (Hartree): -417.990971
Free energy at 298.15 K (Hartree): -418.033721
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1684.890530414
Atomization energy at 298.15 K (kcal/mol): -1694.823997884
Atomization enthalpy at 298.15 K (kcal/mol): -1704.306913892
Atomization free energy at 298.15 K (kcal/mol): -1569.448327193