Molecule SMILES: CCc1cocc1C#C
Rotational constants A, B, C (GHz): 1.98156, 1.69043, 0.97362
Dipole moment mu (Debye): 0.5949
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1202.7367
Zero-point vibrational energy (Hartree): 0.13529
Internal energy at 0 K (Hartree): -384.695475
Internal energy at 298.15 K (Hartree): -384.686802
Enthalpy at 298.15 K (Hartree): -384.685858
Free energy at 298.15 K (Hartree): -384.729074
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1791.247030824
Atomization energy at 298.15 K (kcal/mol): -1800.9150619871
Atomization enthalpy at 298.15 K (kcal/mol): -1810.397977995
Atomization free energy at 298.15 K (kcal/mol): -1676.4467693101