Molecule SMILES: C#CC12CCC1C1CN21
Rotational constants A, B, C (GHz): 2.82879, 1.62575, 1.31211
Dipole moment mu (Debye): 2.0001
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1019.0601
Zero-point vibrational energy (Hartree): 0.147607
Internal energy at 0 K (Hartree): -364.703516
Internal energy at 298.15 K (Hartree): -364.695981
Enthalpy at 298.15 K (Hartree): -364.695037
Free energy at 298.15 K (Hartree): -364.735077
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1784.021892198
Atomization energy at 298.15 K (kcal/mol): -1795.2925813471
Atomization enthalpy at 298.15 K (kcal/mol): -1805.36849336
Atomization free energy at 298.15 K (kcal/mol): -1661.2052032091