Molecule SMILES: N=C1C=CC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.60975, 1.34117, 0.97786
Dipole moment mu (Debye): 2.1513
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1110.3213
Zero-point vibrational energy (Hartree): 0.10418
Internal energy at 0 K (Hartree): -432.916392
Internal energy at 298.15 K (Hartree): -432.90918
Enthalpy at 298.15 K (Hartree): -432.908236
Free energy at 298.15 K (Hartree): -432.949038
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1484.061922545
Atomization energy at 298.15 K (kcal/mol): -1491.979203598
Atomization enthalpy at 298.15 K (kcal/mol): -1499.683131591
Atomization free energy at 298.15 K (kcal/mol): -1387.795766855