Molecule SMILES: CCC(C)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.54747, 1.11902, 0.95378
Dipole moment mu (Debye): 4.0758
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1328.7434
Zero-point vibrational energy (Hartree): 0.167787
Internal energy at 0 K (Hartree): -366.003991
Internal energy at 298.15 K (Hartree): -365.993447
Enthalpy at 298.15 K (Hartree): -365.992503
Free energy at 298.15 K (Hartree): -366.03928
Heat capacity at 298.15 K (cal/mol K): 38.492
Atomization energy at 0 K (kcal/mol): -1972.230039059
Atomization energy at 298.15 K (kcal/mol): -1983.3896591151
Atomization enthalpy at 298.15 K (kcal/mol): -1994.651563138
Atomization free energy at 298.15 K (kcal/mol): -1838.3817418501