Molecule SMILES: CC(CCCC#C)C#N
Rotational constants A, B, C (GHz): 4.91813, 0.56924, 0.52607
Dipole moment mu (Debye): 3.4466
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 2026.566
Zero-point vibrational energy (Hartree): 0.168604
Internal energy at 0 K (Hartree): -366.004596
Internal energy at 298.15 K (Hartree): -365.994007
Enthalpy at 298.15 K (Hartree): -365.993063
Free energy at 298.15 K (Hartree): -366.041208
Heat capacity at 298.15 K (cal/mol K): 37.416
Atomization energy at 0 K (kcal/mol): -1972.6096820041
Atomization energy at 298.15 K (kcal/mol): -1983.7410641551
Atomization enthalpy at 298.15 K (kcal/mol): -1995.002968178
Atomization free energy at 298.15 K (kcal/mol): -1839.5915792021