Molecule SMILES: OC1C2NCCC(=O)C12
Rotational constants A, B, C (GHz): 2.26289, 1.73773, 1.31406
Dipole moment mu (Debye): 4.614
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1020.516
Zero-point vibrational energy (Hartree): 0.149715
Internal energy at 0 K (Hartree): -439.084634
Internal energy at 298.15 K (Hartree): -439.077024
Enthalpy at 298.15 K (Hartree): -439.07608
Free energy at 298.15 K (Hartree): -439.116722
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1749.825161734
Atomization energy at 298.15 K (kcal/mol): -1761.0475326901
Atomization enthalpy at 298.15 K (kcal/mol): -1771.123444703
Atomization free energy at 298.15 K (kcal/mol): -1626.827122644