Molecule SMILES: CC1=CC(CC#C)OC1
Rotational constants A, B, C (GHz): 5.15491, 0.84927, 0.76877
Dipole moment mu (Debye): 2.4747
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1500.3336
Zero-point vibrational energy (Hartree): 0.157148
Internal energy at 0 K (Hartree): -385.866427
Internal energy at 298.15 K (Hartree): -385.857019
Enthalpy at 298.15 K (Hartree): -385.856075
Free energy at 298.15 K (Hartree): -385.901146
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1898.1783294781
Atomization energy at 298.15 K (kcal/mol): -1909.1622470141
Atomization enthalpy at 298.15 K (kcal/mol): -1919.831155032
Atomization free energy at 298.15 K (kcal/mol): -1770.7099162721