Molecule SMILES: CCC1C2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.38535, 1.36253, 1.04649
Dipole moment mu (Debye): 1.6538
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1219.8859
Zero-point vibrational energy (Hartree): 0.157514
Internal energy at 0 K (Hartree): -385.808313
Internal energy at 298.15 K (Hartree): -385.799406
Enthalpy at 298.15 K (Hartree): -385.798461
Free energy at 298.15 K (Hartree): -385.842133
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1861.711271452
Atomization energy at 298.15 K (kcal/mol): -1873.009570997
Atomization enthalpy at 298.15 K (kcal/mol): -1883.677851506
Atomization free energy at 298.15 K (kcal/mol): -1733.678727655