Molecule SMILES: COC1COCC(C)=C1
Rotational constants A, B, C (GHz): 2.63492, 1.1715, 0.85712
Dipole moment mu (Debye): 1.5738
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1398.8328
Zero-point vibrational energy (Hartree): 0.181834
Internal energy at 0 K (Hartree): -424.222388
Internal energy at 298.15 K (Hartree): -424.212914
Enthalpy at 298.15 K (Hartree): -424.21197
Free energy at 298.15 K (Hartree): -424.256857
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1984.5285879501
Atomization energy at 298.15 K (kcal/mol): -1997.247567871
Atomization enthalpy at 298.15 K (kcal/mol): -2009.102467899
Atomization free energy at 298.15 K (kcal/mol): -1843.27631205