Molecule SMILES: CCCC#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.68034, 0.60511, 0.52472
Dipole moment mu (Debye): 5.5417
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 2029.8303
Zero-point vibrational energy (Hartree): 0.121781
Internal energy at 0 K (Hartree): -400.744483
Internal energy at 298.15 K (Hartree): -400.734462
Enthalpy at 298.15 K (Hartree): -400.733518
Free energy at 298.15 K (Hartree): -400.781971
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1673.3958205521
Atomization energy at 298.15 K (kcal/mol): -1681.3287893301
Atomization enthalpy at 298.15 K (kcal/mol): -1690.218709333
Atomization free energy at 298.15 K (kcal/mol): -1567.4133155061