Molecule SMILES: C#CC12CN1CCC=C2
Rotational constants A, B, C (GHz): 2.94012, 1.439, 1.20234
Dipole moment mu (Debye): 1.6131
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1089.4008
Zero-point vibrational energy (Hartree): 0.148008
Internal energy at 0 K (Hartree): -364.755169
Internal energy at 298.15 K (Hartree): -364.747233
Enthalpy at 298.15 K (Hartree): -364.746289
Free energy at 298.15 K (Hartree): -364.787355
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1816.434614575
Atomization energy at 298.15 K (kcal/mol): -1827.453672615
Atomization enthalpy at 298.15 K (kcal/mol): -1837.529584628
Atomization free energy at 298.15 K (kcal/mol): -1694.010118711