Molecule SMILES: CC#CCc1ccoc1
Rotational constants A, B, C (GHz): 4.41323, 0.76042, 0.69943
Dipole moment mu (Debye): 0.8494
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1622.8787
Zero-point vibrational energy (Hartree): 0.135487
Internal energy at 0 K (Hartree): -384.693714
Internal energy at 298.15 K (Hartree): -384.684691
Enthalpy at 298.15 K (Hartree): -384.683746
Free energy at 298.15 K (Hartree): -384.73008
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1790.1419874751
Atomization energy at 298.15 K (kcal/mol): -1799.5903904881
Atomization enthalpy at 298.15 K (kcal/mol): -1809.072678987
Atomization free energy at 298.15 K (kcal/mol): -1677.0780433641