Molecule SMILES: C1N2C3CC4CC2C13O4
Rotational constants A, B, C (GHz): 3.17845, 1.97751, 1.91188
Dipole moment mu (Debye): 0.6916
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 827.7783
Zero-point vibrational energy (Hartree): 0.151586
Internal energy at 0 K (Hartree): -401.835917
Internal energy at 298.15 K (Hartree): -401.830161
Enthalpy at 298.15 K (Hartree): -401.829217
Free energy at 298.15 K (Hartree): -401.865555
Heat capacity at 298.15 K (cal/mol K): 25.762
Atomization energy at 0 K (kcal/mol): -1730.428858544
Atomization energy at 298.15 K (kcal/mol): -1742.815258695
Atomization enthalpy at 298.15 K (kcal/mol): -1752.891170708
Atomization free energy at 298.15 K (kcal/mol): -1606.149446076