Molecule SMILES: CC(=O)N1CC(C1)CO
Rotational constants A, B, C (GHz): 4.12561, 0.82234, 0.72918
Dipole moment mu (Debye): 4.7101
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1563.9728
Zero-point vibrational energy (Hartree): 0.169325
Internal energy at 0 K (Hartree): -440.297802
Internal energy at 298.15 K (Hartree): -440.287516
Enthalpy at 298.15 K (Hartree): -440.286572
Free energy at 298.15 K (Hartree): -440.334861
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -1883.247380332
Atomization energy at 298.15 K (kcal/mol): -1894.567642692
Atomization enthalpy at 298.15 K (kcal/mol): -1905.829546715
Atomization free energy at 298.15 K (kcal/mol): -1749.997726709