Molecule SMILES: CC12NC1(C#C)C1CC21
Rotational constants A, B, C (GHz): 2.41724, 1.64602, 1.32002
Dipole moment mu (Debye): 1.9529
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1046.2795
Zero-point vibrational energy (Hartree): 0.146845
Internal energy at 0 K (Hartree): -364.725565
Internal energy at 298.15 K (Hartree): -364.717331
Enthalpy at 298.15 K (Hartree): -364.716387
Free energy at 298.15 K (Hartree): -364.75794
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1797.857838139
Atomization energy at 298.15 K (kcal/mol): -1808.6898984971
Atomization enthalpy at 298.15 K (kcal/mol): -1818.76581051
Atomization free energy at 298.15 K (kcal/mol): -1675.551941476