Molecule SMILES: CC(=O)CN(C)CC=O
Rotational constants A, B, C (GHz): 4.01855, 0.70505, 0.68435
Dipole moment mu (Debye): 1.191
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1670.316
Zero-point vibrational energy (Hartree): 0.166254
Internal energy at 0 K (Hartree): -440.292126
Internal energy at 298.15 K (Hartree): -440.281285
Enthalpy at 298.15 K (Hartree): -440.280341
Free energy at 298.15 K (Hartree): -440.32963
Heat capacity at 298.15 K (cal/mol K): 36.976
Atomization energy at 0 K (kcal/mol): -1879.685639248
Atomization energy at 298.15 K (kcal/mol): -1890.657634113
Atomization enthalpy at 298.15 K (kcal/mol): -1901.919538136
Atomization free energy at 298.15 K (kcal/mol): -1746.71522713