Molecule SMILES: O=COC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.04384, 1.2724, 1.20294
Dipole moment mu (Debye): 5.5595
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1024.224
Zero-point vibrational energy (Hartree): 0.112394
Internal energy at 0 K (Hartree): -457.706374
Internal energy at 298.15 K (Hartree): -457.699365
Enthalpy at 298.15 K (Hartree): -457.69842
Free energy at 298.15 K (Hartree): -457.738354
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1525.0771658031
Atomization energy at 298.15 K (kcal/mol): -1534.0110114361
Atomization enthalpy at 298.15 K (kcal/mol): -1542.307307925
Atomization free energy at 298.15 K (kcal/mol): -1422.1198816461