Molecule SMILES: CC1(C)NC1(C)C#C
Rotational constants A, B, C (GHz): 2.93719, 1.80537, 1.35489
Dipole moment mu (Debye): 1.1796
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 991.0022
Zero-point vibrational energy (Hartree): 0.162182
Internal energy at 0 K (Hartree): -327.88232
Internal energy at 298.15 K (Hartree): -327.872833
Enthalpy at 298.15 K (Hartree): -327.871889
Free energy at 298.15 K (Hartree): -327.915571
Heat capacity at 298.15 K (cal/mol K): 35.425
Atomization energy at 0 K (kcal/mol): -1799.728442468
Atomization energy at 298.15 K (kcal/mol): -1810.662159284
Atomization enthalpy at 298.15 K (kcal/mol): -1821.331694811
Atomization free energy at 298.15 K (kcal/mol): -1673.728400322