Molecule SMILES: C#CC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.53355, 1.44849, 1.36477
Dipole moment mu (Debye): 1.0879
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1002.4636
Zero-point vibrational energy (Hartree): 0.149551
Internal energy at 0 K (Hartree): -364.727478
Internal energy at 298.15 K (Hartree): -364.72056
Enthalpy at 298.15 K (Hartree): -364.719616
Free energy at 298.15 K (Hartree): -364.758493
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1799.058262856
Atomization energy at 298.15 K (kcal/mol): -1810.716125058
Atomization enthalpy at 298.15 K (kcal/mol): -1820.792037071
Atomization free energy at 298.15 K (kcal/mol): -1675.898953953