Molecule SMILES: C#CC1C2CC3CC3N12
Rotational constants A, B, C (GHz): 2.71735, 1.63857, 1.41544
Dipole moment mu (Debye): 1.3216
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 991.0249
Zero-point vibrational energy (Hartree): 0.148426
Internal energy at 0 K (Hartree): -364.729796
Internal energy at 298.15 K (Hartree): -364.722322
Enthalpy at 298.15 K (Hartree): -364.721378
Free energy at 298.15 K (Hartree): -364.761456
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1800.5128287181
Atomization energy at 298.15 K (kcal/mol): -1811.8217959161
Atomization enthalpy at 298.15 K (kcal/mol): -1821.897707929
Atomization free energy at 298.15 K (kcal/mol): -1677.7582631201