Molecule SMILES: CC(C)C#CCCC#N
Rotational constants A, B, C (GHz): 5.9353, 0.48499, 0.46172
Dipole moment mu (Debye): 4.3475
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 2345.5579
Zero-point vibrational energy (Hartree): 0.168899
Internal energy at 0 K (Hartree): -366.015624
Internal energy at 298.15 K (Hartree): -366.004777
Enthalpy at 298.15 K (Hartree): -366.003833
Free energy at 298.15 K (Hartree): -366.054221
Heat capacity at 298.15 K (cal/mol K): 37.318
Atomization energy at 0 K (kcal/mol): -1979.5298512561
Atomization energy at 298.15 K (kcal/mol): -1990.4993360851
Atomization enthalpy at 298.15 K (kcal/mol): -2001.761240108
Atomization free energy at 298.15 K (kcal/mol): -1847.7573538191