Molecule SMILES: CN1C2C3CC2(C#C)C13
Rotational constants A, B, C (GHz): 2.38299, 1.8849, 1.21007
Dipole moment mu (Debye): 0.5813
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1045.9385
Zero-point vibrational energy (Hartree): 0.146492
Internal energy at 0 K (Hartree): -364.678012
Internal energy at 298.15 K (Hartree): -364.670128
Enthalpy at 298.15 K (Hartree): -364.669184
Free energy at 298.15 K (Hartree): -364.709955
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1768.017902662
Atomization energy at 298.15 K (kcal/mol): -1779.06959117
Atomization enthalpy at 298.15 K (kcal/mol): -1789.145503183
Atomization free energy at 298.15 K (kcal/mol): -1645.440922111