Molecule SMILES: N=COC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.45455, 1.30053, 1.22075
Dipole moment mu (Debye): 3.1029
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1040.7273
Zero-point vibrational energy (Hartree): 0.11355
Internal energy at 0 K (Hartree): -453.918934
Internal energy at 298.15 K (Hartree): -453.911563
Enthalpy at 298.15 K (Hartree): -453.910619
Free energy at 298.15 K (Hartree): -453.951536
Heat capacity at 298.15 K (cal/mol K): 26.986
Atomization energy at 0 K (kcal/mol): -1497.585369004
Atomization energy at 298.15 K (kcal/mol): -1506.2914288701
Atomization enthalpy at 298.15 K (kcal/mol): -1514.588352868
Atomization free energy at 298.15 K (kcal/mol): -1394.658205279