Molecule SMILES: CC1CCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.86892, 1.51884, 1.28677
Dipole moment mu (Debye): 4.144
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1132.3664
Zero-point vibrational energy (Hartree): 0.146032
Internal energy at 0 K (Hartree): -364.78549
Internal energy at 298.15 K (Hartree): -364.776232
Enthalpy at 298.15 K (Hartree): -364.775288
Free energy at 298.15 K (Hartree): -364.819276
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1835.461314964
Atomization energy at 298.15 K (kcal/mol): -1845.6508061061
Atomization enthalpy at 298.15 K (kcal/mol): -1855.726718119
Atomization free energy at 298.15 K (kcal/mol): -1714.0408335001