Molecule SMILES: OC1C2CN3CC3C1O2
Rotational constants A, B, C (GHz): 2.37168, 1.98747, 1.69
Dipole moment mu (Debye): 3.0585
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 899.9612
Zero-point vibrational energy (Hartree): 0.149824
Internal energy at 0 K (Hartree): -439.02498
Internal energy at 298.15 K (Hartree): -439.01785
Enthalpy at 298.15 K (Hartree): -439.016905
Free energy at 298.15 K (Hartree): -439.056134
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1712.3917398481
Atomization energy at 298.15 K (kcal/mol): -1723.9153151241
Atomization enthalpy at 298.15 K (kcal/mol): -1733.990599628
Atomization free energy at 298.15 K (kcal/mol): -1588.807607352