Molecule SMILES: CCCN1CC1C#C
Rotational constants A, B, C (GHz): 3.68622, 1.13407, 0.93666
Dipole moment mu (Debye): 0.8513
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1279.7511
Zero-point vibrational energy (Hartree): 0.163602
Internal energy at 0 K (Hartree): -327.864689
Internal energy at 298.15 K (Hartree): -327.855665
Enthalpy at 298.15 K (Hartree): -327.85472
Free energy at 298.15 K (Hartree): -327.898565
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1788.664831289
Atomization energy at 298.15 K (kcal/mol): -1799.889084772
Atomization enthalpy at 298.15 K (kcal/mol): -1810.55799279
Atomization free energy at 298.15 K (kcal/mol): -1663.0569822681