Molecule SMILES: CC(C)CC#CC#N
Rotational constants A, B, C (GHz): 6.59869, 0.75625, 0.70403
Dipole moment mu (Debye): 5.407
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1566.3186
Zero-point vibrational energy (Hartree): 0.140747
Internal energy at 0 K (Hartree): -326.730318
Internal energy at 298.15 K (Hartree): -326.721205
Enthalpy at 298.15 K (Hartree): -326.720261
Free energy at 298.15 K (Hartree): -326.764489
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1704.6884393641
Atomization energy at 298.15 K (kcal/mol): -1714.0797390581
Atomization enthalpy at 298.15 K (kcal/mol): -1723.563282575
Atomization free energy at 298.15 K (kcal/mol): -1592.6366672701