Molecule SMILES: CC#CCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.65799, 0.94572, 0.8002
Dipole moment mu (Debye): 3.9462
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1502.6675
Zero-point vibrational energy (Hartree): 0.145899
Internal energy at 0 K (Hartree): -364.794609
Internal energy at 298.15 K (Hartree): -364.784673
Enthalpy at 298.15 K (Hartree): -364.783729
Free energy at 298.15 K (Hartree): -364.831269
Heat capacity at 298.15 K (cal/mol K): 34.608
Atomization energy at 0 K (kcal/mol): -1841.183569535
Atomization energy at 298.15 K (kcal/mol): -1850.9476095751
Atomization enthalpy at 298.15 K (kcal/mol): -1861.023521588
Atomization free energy at 298.15 K (kcal/mol): -1721.5665489371