Molecule SMILES: CN1C2C3NC3C1C2=O
Rotational constants A, B, C (GHz): 2.69931, 1.82495, 1.40833
Dipole moment mu (Debye): 2.9024
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 949.7066
Zero-point vibrational energy (Hartree): 0.136884
Internal energy at 0 K (Hartree): -417.935029
Internal energy at 298.15 K (Hartree): -417.927674
Enthalpy at 298.15 K (Hartree): -417.92673
Free energy at 298.15 K (Hartree): -417.966742
Heat capacity at 298.15 K (cal/mol K): 28.929
Atomization energy at 0 K (kcal/mol): -1644.018359208
Atomization energy at 298.15 K (kcal/mol): -1654.5121922151
Atomization enthalpy at 298.15 K (kcal/mol): -1663.995108223
Atomization free energy at 298.15 K (kcal/mol): -1527.418401882