Molecule SMILES: C#CC1C2CCCOC12
Rotational constants A, B, C (GHz): 2.39691, 1.47486, 1.44341
Dipole moment mu (Debye): 1.4883
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1050.3149
Zero-point vibrational energy (Hartree): 0.160413
Internal energy at 0 K (Hartree): -385.844131
Internal energy at 298.15 K (Hartree): -385.836096
Enthalpy at 298.15 K (Hartree): -385.835152
Free energy at 298.15 K (Hartree): -385.876527
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1884.1873888141
Atomization energy at 298.15 K (kcal/mol): -1896.0328762071
Atomization enthalpy at 298.15 K (kcal/mol): -1906.701784225
Atomization free energy at 298.15 K (kcal/mol): -1755.2612722011