Molecule SMILES: CC(O)CC1NCC1=O
Rotational constants A, B, C (GHz): 3.30515, 0.94268, 0.78374
Dipole moment mu (Debye): 2.4945
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1470.669
Zero-point vibrational energy (Hartree): 0.169848
Internal energy at 0 K (Hartree): -440.28069
Internal energy at 298.15 K (Hartree): -440.271289
Enthalpy at 298.15 K (Hartree): -440.270345
Free energy at 298.15 K (Hartree): -440.315518
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -1872.509446324
Atomization energy at 298.15 K (kcal/mol): -1884.385054149
Atomization enthalpy at 298.15 K (kcal/mol): -1895.646958172
Atomization free energy at 298.15 K (kcal/mol): -1737.8598201221