Molecule SMILES: CC1CN2C(C#C)C12C
Rotational constants A, B, C (GHz): 2.17628, 1.53086, 1.2821
Dipole moment mu (Debye): 1.5869
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1127.8503
Zero-point vibrational energy (Hartree): 0.169111
Internal energy at 0 K (Hartree): -365.941336
Internal energy at 298.15 K (Hartree): -365.932055
Enthalpy at 298.15 K (Hartree): -365.93111
Free energy at 298.15 K (Hartree): -365.974655
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -1932.913462664
Atomization energy at 298.15 K (kcal/mol): -1944.865626587
Atomization enthalpy at 298.15 K (kcal/mol): -1956.126903101
Atomization free energy at 298.15 K (kcal/mol): -1797.828972725