Molecule SMILES: C#CC12CCC3CN1C23
Rotational constants A, B, C (GHz): 3.55976, 1.47511, 1.24321
Dipole moment mu (Debye): 2.1884
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1035.2697
Zero-point vibrational energy (Hartree): 0.149055
Internal energy at 0 K (Hartree): -364.741582
Internal energy at 298.15 K (Hartree): -364.734333
Enthalpy at 298.15 K (Hartree): -364.733388
Free energy at 298.15 K (Hartree): -364.772884
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1807.9086497921
Atomization energy at 298.15 K (kcal/mol): -1819.3588065151
Atomization enthalpy at 298.15 K (kcal/mol): -1829.434091019
Atomization free energy at 298.15 K (kcal/mol): -1684.929435972