Molecule SMILES: CC1CC(C1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.29078, 1.30373, 0.96257
Dipole moment mu (Debye): 4.2993
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1268.3729
Zero-point vibrational energy (Hartree): 0.145983
Internal energy at 0 K (Hartree): -364.784992
Internal energy at 298.15 K (Hartree): -364.775767
Enthalpy at 298.15 K (Hartree): -364.774822
Free energy at 298.15 K (Hartree): -364.818992
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1835.148815482
Atomization energy at 298.15 K (kcal/mol): -1845.3590144211
Atomization enthalpy at 298.15 K (kcal/mol): -1855.434298925
Atomization free energy at 298.15 K (kcal/mol): -1713.8626209441