Molecule SMILES: C#CC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 4.03831, 1.45394, 1.34901
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 969.509
Zero-point vibrational energy (Hartree): 0.125377
Internal energy at 0 K (Hartree): -363.522788
Internal energy at 298.15 K (Hartree): -363.516143
Enthalpy at 298.15 K (Hartree): -363.515199
Free energy at 298.15 K (Hartree): -363.553587
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1670.9560655601
Atomization energy at 298.15 K (kcal/mol): -1681.0081322311
Atomization enthalpy at 298.15 K (kcal/mol): -1689.898052234
Atomization free energy at 298.15 K (kcal/mol): -1561.0321764851