Molecule SMILES: O=C1CC2OC3C2C13
Rotational constants A, B, C (GHz): 4.21815, 2.20984, 1.87484
Dipole moment mu (Debye): 3.3852
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 715.6
Zero-point vibrational energy (Hartree): 0.10842
Internal energy at 0 K (Hartree): -382.522236
Internal energy at 298.15 K (Hartree): -382.516568
Enthalpy at 298.15 K (Hartree): -382.515624
Free energy at 298.15 K (Hartree): -382.551925
Heat capacity at 298.15 K (cal/mol K): 22.868
Atomization energy at 0 K (kcal/mol): -1450.0528172721
Atomization energy at 298.15 K (kcal/mol): -1458.93959973
Atomization enthalpy at 298.15 K (kcal/mol): -1466.644155232
Atomization free energy at 298.15 K (kcal/mol): -1355.041052073