Molecule SMILES: CCC(C)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.60731, 1.11337, 0.95904
Dipole moment mu (Debye): 3.8784
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1330.9763
Zero-point vibrational energy (Hartree): 0.167777
Internal energy at 0 K (Hartree): -366.004249
Internal energy at 298.15 K (Hartree): -365.993672
Enthalpy at 298.15 K (Hartree): -365.992728
Free energy at 298.15 K (Hartree): -366.039572
Heat capacity at 298.15 K (cal/mol K): 38.517
Atomization energy at 0 K (kcal/mol): -1972.3919363811
Atomization energy at 298.15 K (kcal/mol): -1983.5308486401
Atomization enthalpy at 298.15 K (kcal/mol): -1994.792752663
Atomization free energy at 298.15 K (kcal/mol): -1838.5649744781