Molecule SMILES: O=CC1OC2C3OC1C23
Rotational constants A, B, C (GHz): 3.93147, 1.4335, 1.27338
Dipole moment mu (Debye): 3.7834
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 966.7659
Zero-point vibrational energy (Hartree): 0.112243
Internal energy at 0 K (Hartree): -457.709384
Internal energy at 298.15 K (Hartree): -457.702553
Enthalpy at 298.15 K (Hartree): -457.701609
Free energy at 298.15 K (Hartree): -457.741247
Heat capacity at 298.15 K (cal/mol K): 26.103
Atomization energy at 0 K (kcal/mol): -1526.9659678931
Atomization energy at 298.15 K (kcal/mol): -1536.0115101281
Atomization enthalpy at 298.15 K (kcal/mol): -1544.3084341261
Atomization free energy at 298.15 K (kcal/mol): -1423.935265183