Molecule SMILES: O=C1NC(=NO1)C1CO1
Rotational constants A, B, C (GHz): 4.50009, 1.09542, 0.93534
Dipole moment mu (Debye): 5.1265
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1166.9628
Zero-point vibrational energy (Hartree): 0.089667
Internal energy at 0 K (Hartree): -489.876023
Internal energy at 298.15 K (Hartree): -489.868826
Enthalpy at 298.15 K (Hartree): -489.867882
Free energy at 298.15 K (Hartree): -489.908349
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1334.325097456
Atomization energy at 298.15 K (kcal/mol): -1341.362610891
Atomization enthalpy at 298.15 K (kcal/mol): -1348.473542879
Atomization free energy at 298.15 K (kcal/mol): -1244.339679347