Molecule SMILES: CC(=O)C(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.10895, 1.30301, 0.94094
Dipole moment mu (Debye): 2.2483
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1281.6798
Zero-point vibrational energy (Hartree): 0.144679
Internal energy at 0 K (Hartree): -439.079355
Internal energy at 298.15 K (Hartree): -439.069567
Enthalpy at 298.15 K (Hartree): -439.068623
Free energy at 298.15 K (Hartree): -439.115318
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1746.5125417231
Atomization energy at 298.15 K (kcal/mol): -1756.368198077
Atomization enthalpy at 298.15 K (kcal/mol): -1766.44411009
Atomization free energy at 298.15 K (kcal/mol): -1625.9461000081