Molecule SMILES: CC(=O)CC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.21715, 1.44763, 1.01555
Dipole moment mu (Debye): 2.5199
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1198.5636
Zero-point vibrational energy (Hartree): 0.144996
Internal energy at 0 K (Hartree): -439.09064
Internal energy at 298.15 K (Hartree): -439.081174
Enthalpy at 298.15 K (Hartree): -439.08023
Free energy at 298.15 K (Hartree): -439.12568
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -1753.5939807881
Atomization energy at 298.15 K (kcal/mol): -1763.6516950401
Atomization enthalpy at 298.15 K (kcal/mol): -1773.727607053
Atomization free energy at 298.15 K (kcal/mol): -1632.4483482661