Molecule SMILES: C#CCC12C3CC1CN23
Rotational constants A, B, C (GHz): 3.69224, 1.23646, 1.14543
Dipole moment mu (Debye): 1.7682
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1124.0869
Zero-point vibrational energy (Hartree): 0.147697
Internal energy at 0 K (Hartree): -364.710329
Internal energy at 298.15 K (Hartree): -364.702507
Enthalpy at 298.15 K (Hartree): -364.701562
Free energy at 298.15 K (Hartree): -364.743025
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1788.2971110151
Atomization energy at 298.15 K (kcal/mol): -1799.3877050811
Atomization enthalpy at 298.15 K (kcal/mol): -1809.462989585
Atomization free energy at 298.15 K (kcal/mol): -1666.1926447411