Molecule SMILES: CC(C)(O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 1.93903, 1.73012, 1.24153
Dipole moment mu (Debye): 2.6827
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1107.6792
Zero-point vibrational energy (Hartree): 0.168011
Internal energy at 0 K (Hartree): -440.275353
Internal energy at 298.15 K (Hartree): -440.265432
Enthalpy at 298.15 K (Hartree): -440.264488
Free energy at 298.15 K (Hartree): -440.309309
Heat capacity at 298.15 K (cal/mol K): 37.434
Atomization energy at 0 K (kcal/mol): -1869.1604307911
Atomization energy at 298.15 K (kcal/mol): -1880.709733936
Atomization enthalpy at 298.15 K (kcal/mol): -1891.971637959
Atomization free energy at 298.15 K (kcal/mol): -1733.963616741