Molecule SMILES: OC1C2CN3C2C3C1=O
Rotational constants A, B, C (GHz): 2.79589, 1.90285, 1.42476
Dipole moment mu (Debye): 2.4305
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 907.2266
Zero-point vibrational energy (Hartree): 0.125792
Internal energy at 0 K (Hartree): -437.855577
Internal energy at 298.15 K (Hartree): -437.848727
Enthalpy at 298.15 K (Hartree): -437.847783
Free energy at 298.15 K (Hartree): -437.886728
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1606.432452635
Atomization energy at 298.15 K (kcal/mol): -1616.3546249431
Atomization enthalpy at 298.15 K (kcal/mol): -1625.244544946
Atomization free energy at 298.15 K (kcal/mol): -1496.217399384