Molecule SMILES: CC#CC(CC#N)C#C
Rotational constants A, B, C (GHz): 2.90846, 0.82795, 0.66531
Dipole moment mu (Debye): 4.5599
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1643.9523
Zero-point vibrational energy (Hartree): 0.120938
Internal energy at 0 K (Hartree): -363.56544
Internal energy at 298.15 K (Hartree): -363.555078
Enthalpy at 298.15 K (Hartree): -363.554134
Free energy at 298.15 K (Hartree): -363.603365
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -1697.7205794281
Atomization energy at 298.15 K (kcal/mol): -1705.4401951461
Atomization enthalpy at 298.15 K (kcal/mol): -1714.330115149
Atomization free energy at 298.15 K (kcal/mol): -1592.2683194871