Molecule SMILES: OC1C2CNCC(=O)C12
Rotational constants A, B, C (GHz): 2.14213, 1.79472, 1.31854
Dipole moment mu (Debye): 2.5384
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1022.027
Zero-point vibrational energy (Hartree): 0.149798
Internal energy at 0 K (Hartree): -439.07985
Internal energy at 298.15 K (Hartree): -439.071986
Enthalpy at 298.15 K (Hartree): -439.071042
Free energy at 298.15 K (Hartree): -439.112243
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1746.8231586781
Atomization energy at 298.15 K (kcal/mol): -1757.8861423481
Atomization enthalpy at 298.15 K (kcal/mol): -1767.962054361
Atomization free energy at 298.15 K (kcal/mol): -1624.016509833