Molecule SMILES: CC(OCC=O)C1CN1
Rotational constants A, B, C (GHz): 2.8845, 0.85833, 0.71574
Dipole moment mu (Debye): 2.2116
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1583.8532
Zero-point vibrational energy (Hartree): 0.168105
Internal energy at 0 K (Hartree): -440.252145
Internal energy at 298.15 K (Hartree): -440.241945
Enthalpy at 298.15 K (Hartree): -440.241001
Free energy at 298.15 K (Hartree): -440.289078
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -1854.5972019191
Atomization energy at 298.15 K (kcal/mol): -1865.971430053
Atomization enthalpy at 298.15 K (kcal/mol): -1877.233334076
Atomization free energy at 298.15 K (kcal/mol): -1721.2684821621