Molecule SMILES: CCC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 3.0416, 1.47574, 1.08282
Dipole moment mu (Debye): 3.8059
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1075.6843
Zero-point vibrational energy (Hartree): 0.116245
Internal energy at 0 K (Hartree): -399.827458
Internal energy at 298.15 K (Hartree): -399.818588
Enthalpy at 298.15 K (Hartree): -399.817644
Free energy at 298.15 K (Hartree): -399.861881
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1492.635578012
Atomization energy at 298.15 K (kcal/mol): -1500.401001887
Atomization enthalpy at 298.15 K (kcal/mol): -1508.698553394
Atomization free energy at 298.15 K (kcal/mol): -1393.600852614