Molecule SMILES: CC(=O)C1CN1
Rotational constants A, B, C (GHz): 7.41334, 2.70699, 2.32818
Dipole moment mu (Debye): 2.4621
Isotropic polarizability alpha (Bohr^3): 50.98
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 575.1919
Zero-point vibrational energy (Hartree): 0.107728
Internal energy at 0 K (Hartree): -286.486509
Internal energy at 298.15 K (Hartree): -286.480161
Enthalpy at 298.15 K (Hartree): -286.479216
Free energy at 298.15 K (Hartree): -286.51658
Heat capacity at 298.15 K (cal/mol K): 21.929
Atomization energy at 0 K (kcal/mol): -1223.05896663
Atomization energy at 298.15 K (kcal/mol): -1230.629235206
Atomization enthalpy at 298.15 K (kcal/mol): -1237.741422212
Atomization free energy at 298.15 K (kcal/mol): -1139.803582546