Molecule SMILES: NC12C(OC1=O)C2C#N
Rotational constants A, B, C (GHz): 2.35852, 1.57192, 1.29579
Dipole moment mu (Debye): 5.6476
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 991.6518
Zero-point vibrational energy (Hartree): 0.089094
Internal energy at 0 K (Hartree): -452.737406
Internal energy at 298.15 K (Hartree): -452.729666
Enthalpy at 298.15 K (Hartree): -452.728722
Free energy at 298.15 K (Hartree): -452.769821
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1384.0175351661
Atomization energy at 298.15 K (kcal/mol): -1390.714938723
Atomization enthalpy at 298.15 K (kcal/mol): -1397.825870711
Atomization free energy at 298.15 K (kcal/mol): -1294.34398903