Molecule SMILES: C#CCCC1OC2CC12
Rotational constants A, B, C (GHz): 5.12405, 0.75824, 0.73243
Dipole moment mu (Debye): 1.9952
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1570.3033
Zero-point vibrational energy (Hartree): 0.157805
Internal energy at 0 K (Hartree): -385.811527
Internal energy at 298.15 K (Hartree): -385.802756
Enthalpy at 298.15 K (Hartree): -385.801812
Free energy at 298.15 K (Hartree): -385.845639
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1863.7280853781
Atomization energy at 298.15 K (kcal/mol): -1875.1117261471
Atomization enthalpy at 298.15 K (kcal/mol): -1885.780634165
Atomization free energy at 298.15 K (kcal/mol): -1735.8787742091