Molecule SMILES: CCC(C)C#CCC#N
Rotational constants A, B, C (GHz): 4.65854, 0.56205, 0.51827
Dipole moment mu (Debye): 4.2076
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 2120.9432
Zero-point vibrational energy (Hartree): 0.168759
Internal energy at 0 K (Hartree): -366.008509
Internal energy at 298.15 K (Hartree): -365.997666
Enthalpy at 298.15 K (Hartree): -365.996722
Free energy at 298.15 K (Hartree): -366.047032
Heat capacity at 298.15 K (cal/mol K): 37.409
Atomization energy at 0 K (kcal/mol): -1975.0651247211
Atomization energy at 298.15 K (kcal/mol): -1986.0371195861
Atomization enthalpy at 298.15 K (kcal/mol): -1997.299023609
Atomization free energy at 298.15 K (kcal/mol): -1843.2461916181