Molecule SMILES: CC(C#N)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.24366, 1.2828, 0.90178
Dipole moment mu (Debye): 3.3277
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1254.0945
Zero-point vibrational energy (Hartree): 0.120573
Internal energy at 0 K (Hartree): -437.911783
Internal energy at 298.15 K (Hartree): -437.901945
Enthalpy at 298.15 K (Hartree): -437.901001
Free energy at 298.15 K (Hartree): -437.947726
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1641.7022234891
Atomization energy at 298.15 K (kcal/mol): -1649.7493989051
Atomization enthalpy at 298.15 K (kcal/mol): -1658.639318908
Atomization free energy at 298.15 K (kcal/mol): -1534.494193366