Molecule SMILES: CC12CN1C1(CC21)C#C
Rotational constants A, B, C (GHz): 3.25397, 1.27935, 1.19892
Dipole moment mu (Debye): 2.017
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1122.3557
Zero-point vibrational energy (Hartree): 0.145685
Internal energy at 0 K (Hartree): -364.697028
Internal energy at 298.15 K (Hartree): -364.688726
Enthalpy at 298.15 K (Hartree): -364.687782
Free energy at 298.15 K (Hartree): -364.729384
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1779.950613806
Atomization energy at 298.15 K (kcal/mol): -1790.740003552
Atomization enthalpy at 298.15 K (kcal/mol): -1800.815915565
Atomization free energy at 298.15 K (kcal/mol): -1657.632794472