Molecule SMILES: C#CC12CC1OCCC2
Rotational constants A, B, C (GHz): 3.05653, 1.32559, 1.14118
Dipole moment mu (Debye): 1.1392
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1133.897
Zero-point vibrational energy (Hartree): 0.159692
Internal energy at 0 K (Hartree): -385.847922
Internal energy at 298.15 K (Hartree): -385.839761
Enthalpy at 298.15 K (Hartree): -385.838816
Free energy at 298.15 K (Hartree): -385.880319
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1886.566275433
Atomization energy at 298.15 K (kcal/mol): -1898.3326966921
Atomization enthalpy at 298.15 K (kcal/mol): -1909.000977201
Atomization free energy at 298.15 K (kcal/mol): -1757.640786329