Molecule SMILES: CC1N(C)C1(C)C#C
Rotational constants A, B, C (GHz): 3.05144, 1.50547, 1.41476
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1023.756
Zero-point vibrational energy (Hartree): 0.161779
Internal energy at 0 K (Hartree): -327.864144
Internal energy at 298.15 K (Hartree): -327.854483
Enthalpy at 298.15 K (Hartree): -327.853538
Free energy at 298.15 K (Hartree): -327.897841
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -1788.322838884
Atomization energy at 298.15 K (kcal/mol): -1799.1473691341
Atomization enthalpy at 298.15 K (kcal/mol): -1809.816277152
Atomization free energy at 298.15 K (kcal/mol): -1662.602665752