Molecule SMILES: CC(O)(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.89623, 1.68967, 1.46271
Dipole moment mu (Debye): 2.3861
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 936.4683
Zero-point vibrational energy (Hartree): 0.139534
Internal energy at 0 K (Hartree): -400.972731
Internal energy at 298.15 K (Hartree): -400.963867
Enthalpy at 298.15 K (Hartree): -400.962923
Free energy at 298.15 K (Hartree): -401.006284
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1583.4530730551
Atomization energy at 298.15 K (kcal/mol): -1592.999367472
Atomization enthalpy at 298.15 K (kcal/mol): -1602.482910989
Atomization free energy at 298.15 K (kcal/mol): -1470.501453055