Molecule SMILES: OC1CC2(O)COC12
Rotational constants A, B, C (GHz): 3.49534, 1.93122, 1.52613
Dipole moment mu (Debye): 3.4739
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 845.2374
Zero-point vibrational energy (Hartree): 0.129274
Internal energy at 0 K (Hartree): -420.823795
Internal energy at 298.15 K (Hartree): -420.816109
Enthalpy at 298.15 K (Hartree): -420.815164
Free energy at 298.15 K (Hartree): -420.855752
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1502.2653311261
Atomization energy at 298.15 K (kcal/mol): -1511.662278401
Atomization enthalpy at 298.15 K (kcal/mol): -1520.552198404
Atomization free energy at 298.15 K (kcal/mol): -1395.049770895