Molecule SMILES: COC(=O)C1OCC1O
Rotational constants A, B, C (GHz): 3.21991, 1.13787, 0.98555
Dipole moment mu (Debye): 1.7288
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1235.2607
Zero-point vibrational energy (Hartree): 0.134856
Internal energy at 0 K (Hartree): -496.101083
Internal energy at 298.15 K (Hartree): -496.09206
Enthalpy at 298.15 K (Hartree): -496.091116
Free energy at 298.15 K (Hartree): -496.136256
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1635.7421430071
Atomization energy at 298.15 K (kcal/mol): -1645.188663493
Atomization enthalpy at 298.15 K (kcal/mol): -1654.671579501
Atomization free energy at 298.15 K (kcal/mol): -1521.1615096431