Molecule SMILES: O=C1OC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.89476, 1.84629, 1.31179
Dipole moment mu (Debye): 4.501
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 932.57
Zero-point vibrational energy (Hartree): 0.113768
Internal energy at 0 K (Hartree): -457.758086
Internal energy at 298.15 K (Hartree): -457.751363
Enthalpy at 298.15 K (Hartree): -457.750419
Free energy at 298.15 K (Hartree): -457.789365
Heat capacity at 298.15 K (cal/mol K): 26.365
Atomization energy at 0 K (kcal/mol): -1557.5269112111
Atomization energy at 298.15 K (kcal/mol): -1566.6402244181
Atomization enthalpy at 298.15 K (kcal/mol): -1574.9371484161
Atomization free energy at 298.15 K (kcal/mol): -1454.1297432451