Molecule SMILES: C#CC12NC1C1CC21
Rotational constants A, B, C (GHz): 5.07094, 1.67295, 1.50065
Dipole moment mu (Debye): 1.3346
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 854.6078
Zero-point vibrational energy (Hartree): 0.118425
Internal energy at 0 K (Hartree): -325.403374
Internal energy at 298.15 K (Hartree): -325.396689
Enthalpy at 298.15 K (Hartree): -325.395745
Free energy at 298.15 K (Hartree): -325.433827
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1499.870756782
Atomization energy at 298.15 K (kcal/mol): -1509.00854284
Atomization enthalpy at 298.15 K (kcal/mol): -1517.306094347
Atomization free energy at 298.15 K (kcal/mol): -1398.856867998