Molecule SMILES: COC=Nc1cnon1
Rotational constants A, B, C (GHz): 6.96494, 0.74919, 0.68916
Dipole moment mu (Debye): 4.7612
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1547.8073
Zero-point vibrational energy (Hartree): 0.100079
Internal energy at 0 K (Hartree): -469.95437
Internal energy at 298.15 K (Hartree): -469.946096
Enthalpy at 298.15 K (Hartree): -469.945151
Free energy at 298.15 K (Hartree): -469.988911
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1371.217606584
Atomization energy at 298.15 K (kcal/mol): -1378.4678455701
Atomization enthalpy at 298.15 K (kcal/mol): -1386.171146054
Atomization free energy at 298.15 K (kcal/mol): -1275.884556777