Molecule SMILES: CC1(CC#C)CC1C#N
Rotational constants A, B, C (GHz): 4.65113, 0.86046, 0.8187
Dipole moment mu (Debye): 3.8715
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1405.0343
Zero-point vibrational energy (Hartree): 0.145439
Internal energy at 0 K (Hartree): -364.788643
Internal energy at 298.15 K (Hartree): -364.779117
Enthalpy at 298.15 K (Hartree): -364.778173
Free energy at 298.15 K (Hartree): -364.823041
Heat capacity at 298.15 K (cal/mol K): 35.108
Atomization energy at 0 K (kcal/mol): -1837.439850841
Atomization energy at 298.15 K (kcal/mol): -1847.4611695711
Atomization enthalpy at 298.15 K (kcal/mol): -1857.537081584
Atomization free energy at 298.15 K (kcal/mol): -1716.4034048851