Molecule SMILES: C#CCC12CC1OC2
Rotational constants A, B, C (GHz): 5.06084, 1.30485, 1.21442
Dipole moment mu (Debye): 1.4108
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1007.4864
Zero-point vibrational energy (Hartree): 0.12918
Internal energy at 0 K (Hartree): -346.519704
Internal energy at 298.15 K (Hartree): -346.512142
Enthalpy at 298.15 K (Hartree): -346.511198
Free energy at 298.15 K (Hartree): -346.551912
Heat capacity at 298.15 K (cal/mol K): 28.451
Atomization energy at 0 K (kcal/mol): -1584.797197333
Atomization energy at 298.15 K (kcal/mol): -1594.273210742
Atomization enthalpy at 298.15 K (kcal/mol): -1603.163758254
Atomization free energy at 298.15 K (kcal/mol): -1478.2511892051