Molecule SMILES: c1cocc1C2(CC2)O
Rotational constants A, B, C (GHz): 3.71719, 1.17526, 1.02081
Dipole moment mu (Debye): 0.765
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1174.5412
Zero-point vibrational energy (Hartree): 0.136204
Internal energy at 0 K (Hartree): -421.832136
Internal energy at 298.15 K (Hartree): -421.824233
Enthalpy at 298.15 K (Hartree): -421.823289
Free energy at 298.15 K (Hartree): -421.865213
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1740.3271855101
Atomization energy at 298.15 K (kcal/mol): -1750.4777710941
Atomization enthalpy at 298.15 K (kcal/mol): -1759.960687102
Atomization free energy at 298.15 K (kcal/mol): -1624.943340626