Molecule SMILES: CC#CC(=O)CC#N
Rotational constants A, B, C (GHz): 7.7294, 0.83795, 0.76312
Dipole moment mu (Debye): 7.1831
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1406.3607
Zero-point vibrational energy (Hartree): 0.092533
Internal energy at 0 K (Hartree): -361.466416
Internal energy at 298.15 K (Hartree): -361.457396
Enthalpy at 298.15 K (Hartree): -361.456452
Free energy at 298.15 K (Hartree): -361.503101
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1403.096946311
Atomization energy at 298.15 K (kcal/mol): -1408.9917658571
Atomization enthalpy at 298.15 K (kcal/mol): -1416.103325354
Atomization free energy at 298.15 K (kcal/mol): -1319.1086317151