Molecule SMILES: CC1(CC#N)CC1C#C
Rotational constants A, B, C (GHz): 4.65491, 0.85839, 0.816
Dipole moment mu (Debye): 3.2504
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1407.6557
Zero-point vibrational energy (Hartree): 0.145374
Internal energy at 0 K (Hartree): -364.788753
Internal energy at 298.15 K (Hartree): -364.779206
Enthalpy at 298.15 K (Hartree): -364.778262
Free energy at 298.15 K (Hartree): -364.823189
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -1837.508876831
Atomization energy at 298.15 K (kcal/mol): -1847.517017872
Atomization enthalpy at 298.15 K (kcal/mol): -1857.592929885
Atomization free energy at 298.15 K (kcal/mol): -1716.4962762171