Molecule SMILES: CN1C2C3OC3C12CO
Rotational constants A, B, C (GHz): 2.61292, 1.46123, 1.25375
Dipole moment mu (Debye): 1.424
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1073.1153
Zero-point vibrational energy (Hartree): 0.145605
Internal energy at 0 K (Hartree): -438.966858
Internal energy at 298.15 K (Hartree): -438.958268
Enthalpy at 298.15 K (Hartree): -438.957323
Free energy at 298.15 K (Hartree): -439.000225
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1675.91966175
Atomization energy at 298.15 K (kcal/mol): -1686.527073886
Atomization enthalpy at 298.15 K (kcal/mol): -1696.60235839
Atomization free energy at 298.15 K (kcal/mol): -1553.724206671