Molecule SMILES: C#CC1CCC11COC1
Rotational constants A, B, C (GHz): 2.29714, 1.50979, 1.08516
Dipole moment mu (Debye): 1.9957
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1159.1424
Zero-point vibrational energy (Hartree): 0.158413
Internal energy at 0 K (Hartree): -385.821
Internal energy at 298.15 K (Hartree): -385.812371
Enthalpy at 298.15 K (Hartree): -385.811427
Free energy at 298.15 K (Hartree): -385.854787
Heat capacity at 298.15 K (cal/mol K): 32.459
Atomization energy at 0 K (kcal/mol): -1869.6724781351
Atomization energy at 298.15 K (kcal/mol): -1881.1452251821
Atomization enthalpy at 298.15 K (kcal/mol): -1891.8141332
Atomization free energy at 298.15 K (kcal/mol): -1741.6192265411