Molecule SMILES: CC1(C)CC1C#CCO
Rotational constants A, B, C (GHz): 3.57914, 0.69759, 0.64795
Dipole moment mu (Debye): 1.9814
Isotropic polarizability alpha (Bohr^3): 90.82
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1812.8781
Zero-point vibrational energy (Hartree): 0.18001
Internal energy at 0 K (Hartree): -387.053657
Internal energy at 298.15 K (Hartree): -387.042988
Enthalpy at 298.15 K (Hartree): -387.042044
Free energy at 298.15 K (Hartree): -387.090329
Heat capacity at 298.15 K (cal/mol K): 38.45
Atomization energy at 0 K (kcal/mol): -2015.3242196341
Atomization energy at 298.15 K (kcal/mol): -2027.2939538091
Atomization enthalpy at 298.15 K (kcal/mol): -2039.148853837
Atomization free energy at 298.15 K (kcal/mol): -1875.7103697331