Molecule SMILES: CN=COc1cnno1
Rotational constants A, B, C (GHz): 4.2365, 0.99567, 0.91194
Dipole moment mu (Debye): 4.643
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1274.522
Zero-point vibrational energy (Hartree): 0.099214
Internal energy at 0 K (Hartree): -469.965217
Internal energy at 298.15 K (Hartree): -469.957035
Enthalpy at 298.15 K (Hartree): -469.956091
Free energy at 298.15 K (Hartree): -469.999278
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1378.024196707
Atomization energy at 298.15 K (kcal/mol): -1385.332166521
Atomization enthalpy at 298.15 K (kcal/mol): -1393.036094514
Atomization free energy at 298.15 K (kcal/mol): -1282.38994258