Molecule SMILES: C#CC(=O)C#CCC#N
Rotational constants A, B, C (GHz): 3.22419, 0.73908, 0.60348
Dipole moment mu (Debye): 0.6577
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0949
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1678.9693
Zero-point vibrational energy (Hartree): 0.074596
Internal energy at 0 K (Hartree): -398.297735
Internal energy at 298.15 K (Hartree): -398.288575
Enthalpy at 298.15 K (Hartree): -398.28763
Free energy at 298.15 K (Hartree): -398.333963
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1393.7426696481
Atomization energy at 298.15 K (kcal/mol): -1398.6617126991
Atomization enthalpy at 298.15 K (kcal/mol): -1405.179021173
Atomization free energy at 298.15 K (kcal/mol): -1313.711426806