Molecule SMILES: OC1C2N3CC2(C=O)C13
Rotational constants A, B, C (GHz): 3.87601, 1.23997, 1.05942
Dipole moment mu (Debye): 0.7091
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1102.7446
Zero-point vibrational energy (Hartree): 0.123658
Internal energy at 0 K (Hartree): -437.782603
Internal energy at 298.15 K (Hartree): -437.775093
Enthalpy at 298.15 K (Hartree): -437.774149
Free energy at 298.15 K (Hartree): -437.814856
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1560.640610869
Atomization energy at 298.15 K (kcal/mol): -1570.1486272371
Atomization enthalpy at 298.15 K (kcal/mol): -1579.03854724
Atomization free energy at 298.15 K (kcal/mol): -1451.117072536