Molecule SMILES: N=C1OC=CC(=O)C=N1
Rotational constants A, B, C (GHz): 3.18897, 1.48397, 1.11423
Dipole moment mu (Debye): 3.4257
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1021.9752
Zero-point vibrational energy (Hartree): 0.089876
Internal energy at 0 K (Hartree): -452.758169
Internal energy at 298.15 K (Hartree): -452.750989
Enthalpy at 298.15 K (Hartree): -452.750045
Free energy at 298.15 K (Hartree): -452.790367
Heat capacity at 298.15 K (cal/mol K): 26.522
Atomization energy at 0 K (kcal/mol): -1397.0465045331
Atomization energy at 298.15 K (kcal/mol): -1404.0953131301
Atomization enthalpy at 298.15 K (kcal/mol): -1411.206245118
Atomization free energy at 298.15 K (kcal/mol): -1307.2367889441