Molecule SMILES: COC1C(O)C1CO
Rotational constants A, B, C (GHz): 2.97685, 1.55921, 1.2948
Dipole moment mu (Debye): 3.2975
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1011.4985
Zero-point vibrational energy (Hartree): 0.152613
Internal energy at 0 K (Hartree): -422.032219
Internal energy at 298.15 K (Hartree): -422.023381
Enthalpy at 298.15 K (Hartree): -422.022437
Free energy at 298.15 K (Hartree): -422.065615
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1632.7106470281
Atomization energy at 298.15 K (kcal/mol): -1643.161809423
Atomization enthalpy at 298.15 K (kcal/mol): -1653.238348945
Atomization free energy at 298.15 K (kcal/mol): -1513.027110476