Molecule SMILES: CC(CC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.82174, 0.81965, 0.7215
Dipole moment mu (Debye): 1.3434
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1487.6669
Zero-point vibrational energy (Hartree): 0.120498
Internal energy at 0 K (Hartree): -437.914686
Internal energy at 298.15 K (Hartree): -437.904744
Enthalpy at 298.15 K (Hartree): -437.9038
Free energy at 298.15 K (Hartree): -437.951309
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1643.5238821161
Atomization energy at 298.15 K (kcal/mol): -1651.505796596
Atomization enthalpy at 298.15 K (kcal/mol): -1660.395716599
Atomization free energy at 298.15 K (kcal/mol): -1536.742558113