Molecule SMILES: CC#CC#CC(C)C#N
Rotational constants A, B, C (GHz): 4.44275, 0.55076, 0.50273
Dipole moment mu (Debye): 4.3609
Isotropic polarizability alpha (Bohr^3): 97.76
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 2148.7234
Zero-point vibrational energy (Hartree): 0.121831
Internal energy at 0 K (Hartree): -363.587051
Internal energy at 298.15 K (Hartree): -363.57669
Enthalpy at 298.15 K (Hartree): -363.575746
Free energy at 298.15 K (Hartree): -363.626159
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1711.281676427
Atomization energy at 298.15 K (kcal/mol): -1719.0019196541
Atomization enthalpy at 298.15 K (kcal/mol): -1727.891839657
Atomization free energy at 298.15 K (kcal/mol): -1606.571759633