Molecule SMILES: c1cocc1C2CC2
Rotational constants A, B, C (GHz): 5.83824, 1.38532, 1.20201
Dipole moment mu (Debye): 0.8292
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 993.8162
Zero-point vibrational energy (Hartree): 0.132204
Internal energy at 0 K (Hartree): -346.615959
Internal energy at 298.15 K (Hartree): -346.609148
Enthalpy at 298.15 K (Hartree): -346.608204
Free energy at 298.15 K (Hartree): -346.647718
Heat capacity at 298.15 K (cal/mol K): 25.875
Atomization energy at 0 K (kcal/mol): -1645.198076128
Atomization energy at 298.15 K (kcal/mol): -1655.1453487961
Atomization enthalpy at 298.15 K (kcal/mol): -1664.035896308
Atomization free energy at 298.15 K (kcal/mol): -1538.3703164591