Molecule SMILES: OC1C(O)C11NCC1=O
Rotational constants A, B, C (GHz): 2.74547, 1.25818, 1.18089
Dipole moment mu (Debye): 2.3717
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1103.7585
Zero-point vibrational energy (Hartree): 0.122826
Internal energy at 0 K (Hartree): -474.975592
Internal energy at 298.15 K (Hartree): -474.967069
Enthalpy at 298.15 K (Hartree): -474.966125
Free energy at 298.15 K (Hartree): -475.008906
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1545.0670925071
Atomization energy at 298.15 K (kcal/mol): -1553.938814749
Atomization enthalpy at 298.15 K (kcal/mol): -1562.828734752
Atomization free energy at 298.15 K (kcal/mol): -1435.9533175511