Molecule SMILES: OC12C3CC=C1COC23
Rotational constants A, B, C (GHz): 2.23961, 2.14486, 1.65727
Dipole moment mu (Debye): 0.5713
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 896.6419
Zero-point vibrational energy (Hartree): 0.13693
Internal energy at 0 K (Hartree): -421.758908
Internal energy at 298.15 K (Hartree): -421.751846
Enthalpy at 298.15 K (Hartree): -421.750902
Free energy at 298.15 K (Hartree): -421.789901
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1694.3759564581
Atomization energy at 298.15 K (kcal/mol): -1705.054277111
Atomization enthalpy at 298.15 K (kcal/mol): -1714.537193119
Atomization free energy at 298.15 K (kcal/mol): -1577.6843828181