Molecule SMILES: CCC(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.42064, 1.20674, 0.87394
Dipole moment mu (Debye): 2.6159
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1313.9482
Zero-point vibrational energy (Hartree): 0.121007
Internal energy at 0 K (Hartree): -400.741963
Internal energy at 298.15 K (Hartree): -400.732096
Enthalpy at 298.15 K (Hartree): -400.731152
Free energy at 298.15 K (Hartree): -400.777783
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1671.814497872
Atomization energy at 298.15 K (kcal/mol): -1679.8441030361
Atomization enthalpy at 298.15 K (kcal/mol): -1688.734023039
Atomization free energy at 298.15 K (kcal/mol): -1564.785307814