Molecule SMILES: C#CC1C2CN1C2
Rotational constants A, B, C (GHz): 7.38326, 2.05873, 1.97375
Dipole moment mu (Debye): 1.7252
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 679.8076
Zero-point vibrational energy (Hartree): 0.114205
Internal energy at 0 K (Hartree): -287.317913
Internal energy at 298.15 K (Hartree): -287.31208
Enthalpy at 298.15 K (Hartree): -287.311136
Free energy at 298.15 K (Hartree): -287.347273
Heat capacity at 298.15 K (cal/mol K): 22.88
Atomization energy at 0 K (kcal/mol): -1350.091261081
Atomization energy at 298.15 K (kcal/mol): -1358.874504554
Atomization enthalpy at 298.15 K (kcal/mol): -1366.579687565
Atomization free energy at 298.15 K (kcal/mol): -1257.518623365