Molecule SMILES: C1C(=O)C2(O1)COC2
Rotational constants A, B, C (GHz): 3.67548, 1.83616, 1.50515
Dipole moment mu (Debye): 1.8526
Isotropic polarizability alpha (Bohr^3): 58.11
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 838.7678
Zero-point vibrational energy (Hartree): 0.105936
Internal energy at 0 K (Hartree): -419.641382
Internal energy at 298.15 K (Hartree): -419.634338
Enthalpy at 298.15 K (Hartree): -419.633394
Free energy at 298.15 K (Hartree): -419.673191
Heat capacity at 298.15 K (cal/mol K): 25.097
Atomization energy at 0 K (kcal/mol): -1388.1421518231
Atomization energy at 298.15 K (kcal/mol): -1396.164854388
Atomization enthalpy at 298.15 K (kcal/mol): -1403.86940989
Atomization free energy at 298.15 K (kcal/mol): -1294.204682032