Molecule SMILES: CC1(C)C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.25917, 1.6017, 1.2768
Dipole moment mu (Debye): 1.7498
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1102.0425
Zero-point vibrational energy (Hartree): 0.168995
Internal energy at 0 K (Hartree): -365.936568
Internal energy at 298.15 K (Hartree): -365.927469
Enthalpy at 298.15 K (Hartree): -365.926525
Free energy at 298.15 K (Hartree): -365.969621
Heat capacity at 298.15 K (cal/mol K): 35.549
Atomization energy at 0 K (kcal/mol): -1929.9214997521
Atomization energy at 298.15 K (kcal/mol): -1941.987870313
Atomization enthalpy at 298.15 K (kcal/mol): -1953.249774336
Atomization free energy at 298.15 K (kcal/mol): -1794.6700924191