Molecule SMILES: CC1(O)C2NCC(=O)C12
Rotational constants A, B, C (GHz): 2.63107, 1.41928, 1.23033
Dipole moment mu (Debye): 3.703
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1080.5771
Zero-point vibrational energy (Hartree): 0.14678
Internal energy at 0 K (Hartree): -439.08028
Internal energy at 298.15 K (Hartree): -439.071607
Enthalpy at 298.15 K (Hartree): -439.070662
Free energy at 298.15 K (Hartree): -439.113376
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1747.0929875481
Atomization energy at 298.15 K (kcal/mol): -1757.648316437
Atomization enthalpy at 298.15 K (kcal/mol): -1767.7236009411
Atomization free energy at 298.15 K (kcal/mol): -1624.7274775301