Molecule SMILES: C#CC1OC11CC2CC12
Rotational constants A, B, C (GHz): 3.73016, 1.14103, 1.06998
Dipole moment mu (Debye): 1.8704
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1170.6215
Zero-point vibrational energy (Hartree): 0.134414
Internal energy at 0 K (Hartree): -384.600208
Internal energy at 298.15 K (Hartree): -384.592288
Enthalpy at 298.15 K (Hartree): -384.591344
Free energy at 298.15 K (Hartree): -384.632667
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1731.4661309211
Atomization energy at 298.15 K (kcal/mol): -1741.606676361
Atomization enthalpy at 298.15 K (kcal/mol): -1751.089592369
Atomization free energy at 298.15 K (kcal/mol): -1615.950509147