Molecule SMILES: N=C1OC(=O)C=CC=N1
Rotational constants A, B, C (GHz): 2.53558, 1.84187, 1.20586
Dipole moment mu (Debye): 3.909
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.1076
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 969.1956
Zero-point vibrational energy (Hartree): 0.090152
Internal energy at 0 K (Hartree): -452.776582
Internal energy at 298.15 K (Hartree): -452.769477
Enthalpy at 298.15 K (Hartree): -452.768532
Free energy at 298.15 K (Hartree): -452.808674
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1408.6008277501
Atomization energy at 298.15 K (kcal/mol): -1415.696699522
Atomization enthalpy at 298.15 K (kcal/mol): -1422.807004001
Atomization free energy at 298.15 K (kcal/mol): -1318.724596207