Molecule SMILES: CC1CC2(CN2)C1C#C
Rotational constants A, B, C (GHz): 2.29298, 1.49675, 1.04857
Dipole moment mu (Debye): 2.0631
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1207.2624
Zero-point vibrational energy (Hartree): 0.169749
Internal energy at 0 K (Hartree): -365.942378
Internal energy at 298.15 K (Hartree): -365.933242
Enthalpy at 298.15 K (Hartree): -365.932298
Free energy at 298.15 K (Hartree): -365.976144
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1933.5673270421
Atomization energy at 298.15 K (kcal/mol): -1945.6104797701
Atomization enthalpy at 298.15 K (kcal/mol): -1956.872383793
Atomization free energy at 298.15 K (kcal/mol): -1798.763333626