Molecule SMILES: O=C1CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.13743, 1.92948, 1.66298
Dipole moment mu (Debye): 1.9051
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 755.3709
Zero-point vibrational energy (Hartree): 0.108167
Internal energy at 0 K (Hartree): -382.494275
Internal energy at 298.15 K (Hartree): -382.488625
Enthalpy at 298.15 K (Hartree): -382.487681
Free energy at 298.15 K (Hartree): -382.523982
Heat capacity at 298.15 K (cal/mol K): 22.739
Atomization energy at 0 K (kcal/mol): -1432.5070381231
Atomization energy at 298.15 K (kcal/mol): -1441.4051157431
Atomization enthalpy at 298.15 K (kcal/mol): -1449.109671245
Atomization free energy at 298.15 K (kcal/mol): -1337.506568086