Molecule SMILES: CC(=O)C1(CCO)CN1
Rotational constants A, B, C (GHz): 2.30116, 1.12234, 0.88796
Dipole moment mu (Debye): 2.2279
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1368.1568
Zero-point vibrational energy (Hartree): 0.169265
Internal energy at 0 K (Hartree): -440.275861
Internal energy at 298.15 K (Hartree): -440.265828
Enthalpy at 298.15 K (Hartree): -440.264884
Free energy at 298.15 K (Hartree): -440.311207
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -1869.4792053631
Atomization energy at 298.15 K (kcal/mol): -1880.9582275001
Atomization enthalpy at 298.15 K (kcal/mol): -1892.220131523
Atomization free energy at 298.15 K (kcal/mol): -1735.1546288231