Molecule SMILES: OC12CC1COC=NC2
Rotational constants A, B, C (GHz): 2.58731, 1.69142, 1.26567
Dipole moment mu (Debye): 1.7989
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1017.6177
Zero-point vibrational energy (Hartree): 0.149226
Internal energy at 0 K (Hartree): -439.06859
Internal energy at 298.15 K (Hartree): -439.060839
Enthalpy at 298.15 K (Hartree): -439.059895
Free energy at 298.15 K (Hartree): -439.100537
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1739.757407338
Atomization energy at 298.15 K (kcal/mol): -1750.891299525
Atomization enthalpy at 298.15 K (kcal/mol): -1760.967211538
Atomization free energy at 298.15 K (kcal/mol): -1616.670889479