Molecule SMILES: CCC(CC#C)CC#N
Rotational constants A, B, C (GHz): 2.96503, 0.86872, 0.76302
Dipole moment mu (Debye): 3.5719
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1523.368
Zero-point vibrational energy (Hartree): 0.168573
Internal energy at 0 K (Hartree): -366.003192
Internal energy at 298.15 K (Hartree): -365.992694
Enthalpy at 298.15 K (Hartree): -365.99175
Free energy at 298.15 K (Hartree): -366.040068
Heat capacity at 298.15 K (cal/mol K): 37.367
Atomization energy at 0 K (kcal/mol): -1971.7286593681
Atomization energy at 298.15 K (kcal/mol): -1982.9171448381
Atomization enthalpy at 298.15 K (kcal/mol): -1994.179048861
Atomization free energy at 298.15 K (kcal/mol): -1838.8762189421