Molecule SMILES: COC1CCOC1=O
Rotational constants A, B, C (GHz): 3.03891, 2.02505, 1.42034
Dipole moment mu (Debye): 3.3479
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 894.4915
Zero-point vibrational energy (Hartree): 0.130927
Internal energy at 0 K (Hartree): -420.908243
Internal energy at 298.15 K (Hartree): -420.90056
Enthalpy at 298.15 K (Hartree): -420.899616
Free energy at 298.15 K (Hartree): -420.940621
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1555.2572111581
Atomization energy at 298.15 K (kcal/mol): -1564.65604096
Atomization enthalpy at 298.15 K (kcal/mol): -1573.546588472
Atomization free energy at 298.15 K (kcal/mol): -1448.305832216