Molecule SMILES: C#CC#CC(=O)C#N
Rotational constants A, B, C (GHz): 5.48356, 0.93676, 0.80008
Dipole moment mu (Debye): 4.859
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.1281
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1266.595
Zero-point vibrational energy (Hartree): 0.04653
Internal energy at 0 K (Hartree): -359.013946
Internal energy at 298.15 K (Hartree): -359.006366
Enthalpy at 298.15 K (Hartree): -359.005422
Free energy at 298.15 K (Hartree): -359.046608
Heat capacity at 298.15 K (cal/mol K): 25.527
Atomization energy at 0 K (kcal/mol): -1119.853188909
Atomization energy at 298.15 K (kcal/mol): -1123.0974104391
Atomization enthalpy at 298.15 K (kcal/mol): -1127.836985916
Atomization free energy at 298.15 K (kcal/mol): -1060.08232915