Molecule SMILES: Cc1cocc1CC#C
Rotational constants A, B, C (GHz): 2.89946, 1.21936, 0.96343
Dipole moment mu (Debye): 0.7006
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1228.4809
Zero-point vibrational energy (Hartree): 0.134853
Internal energy at 0 K (Hartree): -384.688567
Internal energy at 298.15 K (Hartree): -384.67977
Enthalpy at 298.15 K (Hartree): -384.678826
Free energy at 298.15 K (Hartree): -384.722455
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1786.912198652
Atomization energy at 298.15 K (kcal/mol): -1796.502418699
Atomization enthalpy at 298.15 K (kcal/mol): -1805.985334707
Atomization free energy at 298.15 K (kcal/mol): -1672.293287239