Molecule SMILES: NC1=NC(=NO1)C1CO1
Rotational constants A, B, C (GHz): 5.81531, 0.98707, 0.89177
Dipole moment mu (Debye): 3.0475
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1244.4666
Zero-point vibrational energy (Hartree): 0.101673
Internal energy at 0 K (Hartree): -469.983446
Internal energy at 298.15 K (Hartree): -469.975762
Enthalpy at 298.15 K (Hartree): -469.974818
Free energy at 298.15 K (Hartree): -470.016916
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1389.463058268
Atomization energy at 298.15 K (kcal/mol): -1397.083527564
Atomization enthalpy at 298.15 K (kcal/mol): -1404.787455557
Atomization free energy at 298.15 K (kcal/mol): -1293.457946322