Molecule SMILES: NC(=O)C1C=CC2CN12
Rotational constants A, B, C (GHz): 3.19836, 1.49757, 1.14629
Dipole moment mu (Debye): 2.6682
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1050.9393
Zero-point vibrational energy (Hartree): 0.137255
Internal energy at 0 K (Hartree): -418.016388
Internal energy at 298.15 K (Hartree): -418.008518
Enthalpy at 298.15 K (Hartree): -418.007574
Free energy at 298.15 K (Hartree): -418.049074
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1695.071863939
Atomization energy at 298.15 K (kcal/mol): -1705.242529811
Atomization enthalpy at 298.15 K (kcal/mol): -1714.725445819
Atomization free energy at 298.15 K (kcal/mol): -1579.08247287