Molecule SMILES: CC12COC=NCC1N2
Rotational constants A, B, C (GHz): 2.53856, 1.70749, 1.25007
Dipole moment mu (Debye): 1.42
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1044.3414
Zero-point vibrational energy (Hartree): 0.161475
Internal energy at 0 K (Hartree): -419.184593
Internal energy at 298.15 K (Hartree): -419.176606
Enthalpy at 298.15 K (Hartree): -419.175662
Free energy at 298.15 K (Hartree): -419.216796
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1800.27939537
Atomization energy at 298.15 K (kcal/mol): -1812.153748177
Atomization enthalpy at 298.15 K (kcal/mol): -1822.822656195
Atomization free energy at 298.15 K (kcal/mol): -1670.615955682