Molecule SMILES: CCN1CC1C#C
Rotational constants A, B, C (GHz): 5.02496, 1.76969, 1.45149
Dipole moment mu (Debye): 0.8597
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 865.3855
Zero-point vibrational energy (Hartree): 0.135106
Internal energy at 0 K (Hartree): -288.576381
Internal energy at 298.15 K (Hartree): -288.568685
Enthalpy at 298.15 K (Hartree): -288.567741
Free energy at 298.15 K (Hartree): -288.608094
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1511.939637379
Atomization energy at 298.15 K (kcal/mol): -1521.330937073
Atomization enthalpy at 298.15 K (kcal/mol): -1530.222112094
Atomization free energy at 298.15 K (kcal/mol): -1407.472566568