Molecule SMILES: CC1(NC2CC12O)C#C
Rotational constants A, B, C (GHz): 2.42297, 1.53972, 1.34859
Dipole moment mu (Debye): 0.9928
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1050.6846
Zero-point vibrational energy (Hartree): 0.145062
Internal energy at 0 K (Hartree): -401.858787
Internal energy at 298.15 K (Hartree): -401.849742
Enthalpy at 298.15 K (Hartree): -401.848797
Free energy at 298.15 K (Hartree): -401.891767
Heat capacity at 298.15 K (cal/mol K): 35.197
Atomization energy at 0 K (kcal/mol): -1744.779989374
Atomization energy at 298.15 K (kcal/mol): -1755.1025124241
Atomization enthalpy at 298.15 K (kcal/mol): -1765.177796928
Atomization free energy at 298.15 K (kcal/mol): -1622.5977119841