Molecule SMILES: OC1C2C3OC2C3C1=O
Rotational constants A, B, C (GHz): 3.26106, 1.61306, 1.27063
Dipole moment mu (Debye): 1.0589
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 951.6227
Zero-point vibrational energy (Hartree): 0.112818
Internal energy at 0 K (Hartree): -457.705878
Internal energy at 298.15 K (Hartree): -457.69902
Enthalpy at 298.15 K (Hartree): -457.698076
Free energy at 298.15 K (Hartree): -457.737302
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1524.7659213391
Atomization energy at 298.15 K (kcal/mol): -1533.794520831
Atomization enthalpy at 298.15 K (kcal/mol): -1542.091444829
Atomization free energy at 298.15 K (kcal/mol): -1421.459742178