Molecule SMILES: CC12OC1C=CC2C#C
Rotational constants A, B, C (GHz): 2.44767, 1.68364, 1.23817
Dipole moment mu (Debye): 1.9936
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1048.492
Zero-point vibrational energy (Hartree): 0.134276
Internal energy at 0 K (Hartree): -384.644934
Internal energy at 298.15 K (Hartree): -384.636675
Enthalpy at 298.15 K (Hartree): -384.635731
Free energy at 298.15 K (Hartree): -384.67751
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1759.532098455
Atomization energy at 298.15 K (kcal/mol): -1769.4599183441
Atomization enthalpy at 298.15 K (kcal/mol): -1778.942834352
Atomization free energy at 298.15 K (kcal/mol): -1644.089895234