Molecule SMILES: CN=COc1cnon1
Rotational constants A, B, C (GHz): 7.12978, 0.76738, 0.69593
Dipole moment mu (Debye): 1.9071
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1534.5719
Zero-point vibrational energy (Hartree): 0.099589
Internal energy at 0 K (Hartree): -469.948194
Internal energy at 298.15 K (Hartree): -469.940003
Enthalpy at 298.15 K (Hartree): -469.939059
Free energy at 298.15 K (Hartree): -469.983175
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1367.342111
Atomization energy at 298.15 K (kcal/mol): -1374.644433233
Atomization enthalpy at 298.15 K (kcal/mol): -1382.348361226
Atomization free energy at 298.15 K (kcal/mol): -1272.2851651531