Molecule SMILES: OCC1CC2(CO)OC12
Rotational constants A, B, C (GHz): 4.22134, 0.86627, 0.81424
Dipole moment mu (Debye): 1.1474
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1436.0505
Zero-point vibrational energy (Hartree): 0.157883
Internal energy at 0 K (Hartree): -460.110598
Internal energy at 298.15 K (Hartree): -460.10132
Enthalpy at 298.15 K (Hartree): -460.100376
Free energy at 298.15 K (Hartree): -460.145162
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1778.0461239911
Atomization energy at 298.15 K (kcal/mol): -1789.110362679
Atomization enthalpy at 298.15 K (kcal/mol): -1799.779270697
Atomization free energy at 298.15 K (kcal/mol): -1649.9683995461