Molecule SMILES: CCC(CCC#N)C#C
Rotational constants A, B, C (GHz): 3.12481, 0.7488, 0.63185
Dipole moment mu (Debye): 4.1501
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1757.0492
Zero-point vibrational energy (Hartree): 0.168723
Internal energy at 0 K (Hartree): -366.00644
Internal energy at 298.15 K (Hartree): -365.995943
Enthalpy at 298.15 K (Hartree): -365.994999
Free energy at 298.15 K (Hartree): -366.042619
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -1973.7668086001
Atomization energy at 298.15 K (kcal/mol): -1984.9559215791
Atomization enthalpy at 298.15 K (kcal/mol): -1996.217825602
Atomization free energy at 298.15 K (kcal/mol): -1840.4769944011