Molecule SMILES: CN=COc1ncno1
Rotational constants A, B, C (GHz): 4.13368, 1.02992, 0.95531
Dipole moment mu (Debye): 2.6729
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1242.7406
Zero-point vibrational energy (Hartree): 0.100522
Internal energy at 0 K (Hartree): -469.990379
Internal energy at 298.15 K (Hartree): -469.982387
Enthalpy at 298.15 K (Hartree): -469.981442
Free energy at 298.15 K (Hartree): -470.024454
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1393.8135781651
Atomization energy at 298.15 K (kcal/mol): -1401.240774689
Atomization enthalpy at 298.15 K (kcal/mol): -1408.944075173
Atomization free energy at 298.15 K (kcal/mol): -1298.188109164