Molecule SMILES: CCC(=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.27945, 1.22992, 0.83143
Dipole moment mu (Debye): 2.2164
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1350.7448
Zero-point vibrational energy (Hartree): 0.120209
Internal energy at 0 K (Hartree): -400.739444
Internal energy at 298.15 K (Hartree): -400.729415
Enthalpy at 298.15 K (Hartree): -400.72847
Free energy at 298.15 K (Hartree): -400.775645
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -1670.2338027011
Atomization energy at 298.15 K (kcal/mol): -1678.1617514071
Atomization enthalpy at 298.15 K (kcal/mol): -1687.051043901
Atomization free energy at 298.15 K (kcal/mol): -1563.443693572