Molecule SMILES: NC1=C(O)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.46102, 1.91905, 1.07905
Dipole moment mu (Debye): 1.8163
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1023.0539
Zero-point vibrational energy (Hartree): 0.102664
Internal energy at 0 K (Hartree): -470.047873
Internal energy at 298.15 K (Hartree): -470.040281
Enthalpy at 298.15 K (Hartree): -470.039337
Free energy at 298.15 K (Hartree): -470.07964
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1429.891580611
Atomization energy at 298.15 K (kcal/mol): -1437.569780735
Atomization enthalpy at 298.15 K (kcal/mol): -1445.273708728
Atomization free energy at 298.15 K (kcal/mol): -1332.817820838