Molecule SMILES: CC12CC1(C#C)C1CN21
Rotational constants A, B, C (GHz): 2.52564, 1.58594, 1.33068
Dipole moment mu (Debye): 0.8589
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1044.2775
Zero-point vibrational energy (Hartree): 0.146441
Internal energy at 0 K (Hartree): -364.722113
Internal energy at 298.15 K (Hartree): -364.713849
Enthalpy at 298.15 K (Hartree): -364.712905
Free energy at 298.15 K (Hartree): -364.754491
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1795.691677071
Atomization energy at 298.15 K (kcal/mol): -1806.5049121591
Atomization enthalpy at 298.15 K (kcal/mol): -1816.580824172
Atomization free energy at 298.15 K (kcal/mol): -1673.387662935