Molecule SMILES: OC1CC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.36944, 1.92564, 1.24532
Dipole moment mu (Debye): 4.5176
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1007.9599
Zero-point vibrational energy (Hartree): 0.150194
Internal energy at 0 K (Hartree): -439.121282
Internal energy at 298.15 K (Hartree): -439.11368
Enthalpy at 298.15 K (Hartree): -439.112735
Free energy at 298.15 K (Hartree): -439.153345
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1772.8221115661
Atomization energy at 298.15 K (kcal/mol): -1784.0495025941
Atomization enthalpy at 298.15 K (kcal/mol): -1794.124787098
Atomization free energy at 298.15 K (kcal/mol): -1649.808384751