Molecule SMILES: CC(O)C(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.23573, 1.35894, 1.10405
Dipole moment mu (Debye): 3.3601
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1203.5353
Zero-point vibrational energy (Hartree): 0.169492
Internal energy at 0 K (Hartree): -440.260115
Internal energy at 298.15 K (Hartree): -440.250373
Enthalpy at 298.15 K (Hartree): -440.249429
Free energy at 298.15 K (Hartree): -440.294949
Heat capacity at 298.15 K (cal/mol K): 35.547
Atomization energy at 0 K (kcal/mol): -1859.5984486491
Atomization energy at 298.15 K (kcal/mol): -1871.2600759051
Atomization enthalpy at 298.15 K (kcal/mol): -1882.521979928
Atomization free energy at 298.15 K (kcal/mol): -1724.952587501