Molecule SMILES: CC1NC(C=O)=NC1C
Rotational constants A, B, C (GHz): 3.13635, 1.15455, 0.94204
Dipole moment mu (Debye): 2.7307
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1279.639
Zero-point vibrational energy (Hartree): 0.159261
Internal energy at 0 K (Hartree): -419.239878
Internal energy at 298.15 K (Hartree): -419.230898
Enthalpy at 298.15 K (Hartree): -419.229953
Free energy at 298.15 K (Hartree): -419.273555
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1834.971230435
Atomization energy at 298.15 K (kcal/mol): -1846.2224668051
Atomization enthalpy at 298.15 K (kcal/mol): -1856.890747314
Atomization free energy at 298.15 K (kcal/mol): -1706.232739013