Molecule SMILES: CC(=O)C1NC1CCO
Rotational constants A, B, C (GHz): 3.23078, 0.80496, 0.72157
Dipole moment mu (Debye): 3.8328
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1621.8832
Zero-point vibrational energy (Hartree): 0.168956
Internal energy at 0 K (Hartree): -440.27078
Internal energy at 298.15 K (Hartree): -440.260551
Enthalpy at 298.15 K (Hartree): -440.259606
Free energy at 298.15 K (Hartree): -440.307051
Heat capacity at 298.15 K (cal/mol K): 36.134
Atomization energy at 0 K (kcal/mol): -1866.290832134
Atomization energy at 298.15 K (kcal/mol): -1877.6468625071
Atomization enthalpy at 298.15 K (kcal/mol): -1888.908139021
Atomization free energy at 298.15 K (kcal/mol): -1732.5467014191