Molecule SMILES: CC#CC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.23211, 0.93421, 0.86344
Dipole moment mu (Debye): 1.2086
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1413.0337
Zero-point vibrational energy (Hartree): 0.147266
Internal energy at 0 K (Hartree): -364.767425
Internal energy at 298.15 K (Hartree): -364.758798
Enthalpy at 298.15 K (Hartree): -364.757853
Free energy at 298.15 K (Hartree): -364.801885
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1824.125364879
Atomization energy at 298.15 K (kcal/mol): -1834.7108142001
Atomization enthalpy at 298.15 K (kcal/mol): -1844.786098704
Atomization free energy at 298.15 K (kcal/mol): -1703.1278244811