Molecule SMILES: CC1=CC2OC1C2C#C
Rotational constants A, B, C (GHz): 4.14639, 1.1397, 1.06056
Dipole moment mu (Debye): 2.0539
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1177.9529
Zero-point vibrational energy (Hartree): 0.134562
Internal energy at 0 K (Hartree): -384.609313
Internal energy at 298.15 K (Hartree): -384.601268
Enthalpy at 298.15 K (Hartree): -384.600323
Free energy at 298.15 K (Hartree): -384.641699
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1737.179600366
Atomization energy at 298.15 K (kcal/mol): -1747.2417071811
Atomization enthalpy at 298.15 K (kcal/mol): -1756.72399568
Atomization free energy at 298.15 K (kcal/mol): -1621.6181704351