Molecule SMILES: CC(O)C1CN(C)C1=O
Rotational constants A, B, C (GHz): 2.87543, 1.17836, 1.04472
Dipole moment mu (Debye): 2.5338
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1257.3418
Zero-point vibrational energy (Hartree): 0.169921
Internal energy at 0 K (Hartree): -440.312554
Internal energy at 298.15 K (Hartree): -440.302669
Enthalpy at 298.15 K (Hartree): -440.301725
Free energy at 298.15 K (Hartree): -440.347568
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1892.5043931
Atomization energy at 298.15 K (kcal/mol): -1904.0762865691
Atomization enthalpy at 298.15 K (kcal/mol): -1915.338190592
Atomization free energy at 298.15 K (kcal/mol): -1757.9714835721