Molecule SMILES: C1C2C3C4CC(C2O4)N13
Rotational constants A, B, C (GHz): 3.2875, 2.21261, 1.92317
Dipole moment mu (Debye): 0.6626
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 793.0362
Zero-point vibrational energy (Hartree): 0.153223
Internal energy at 0 K (Hartree): -401.917865
Internal energy at 298.15 K (Hartree): -401.912601
Enthalpy at 298.15 K (Hartree): -401.911657
Free energy at 298.15 K (Hartree): -401.947136
Heat capacity at 298.15 K (cal/mol K): 24.07
Atomization energy at 0 K (kcal/mol): -1781.8519660761
Atomization energy at 298.15 K (kcal/mol): -1794.5471006551
Atomization enthalpy at 298.15 K (kcal/mol): -1804.623012668
Atomization free energy at 298.15 K (kcal/mol): -1657.3422578051