Molecule SMILES: OCC#CC12CC1CC2
Rotational constants A, B, C (GHz): 4.93863, 0.68099, 0.65197
Dipole moment mu (Debye): 1.99
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1756.6336
Zero-point vibrational energy (Hartree): 0.158887
Internal energy at 0 K (Hartree): -385.828723
Internal energy at 298.15 K (Hartree): -385.819548
Enthalpy at 298.15 K (Hartree): -385.818603
Free energy at 298.15 K (Hartree): -385.863985
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1874.5187301421
Atomization energy at 298.15 K (kcal/mol): -1885.6488572751
Atomization enthalpy at 298.15 K (kcal/mol): -1896.317137784
Atomization free energy at 298.15 K (kcal/mol): -1747.391054323