Molecule SMILES: COC(C#C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.1109, 1.44087, 1.02222
Dipole moment mu (Debye): 2.2958
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1249.7572
Zero-point vibrational energy (Hartree): 0.168184
Internal energy at 0 K (Hartree): -403.076228
Internal energy at 298.15 K (Hartree): -403.066083
Enthalpy at 298.15 K (Hartree): -403.065139
Free energy at 298.15 K (Hartree): -403.111204
Heat capacity at 298.15 K (cal/mol K): 37.14
Atomization energy at 0 K (kcal/mol): -1880.8835539291
Atomization energy at 298.15 K (kcal/mol): -1892.292922567
Atomization enthalpy at 298.15 K (kcal/mol): -1903.55482659
Atomization free energy at 298.15 K (kcal/mol): -1746.582822731