Molecule SMILES: O=C1C2OC2C11CCO1
Rotational constants A, B, C (GHz): 2.8431, 1.62551, 1.28554
Dipole moment mu (Debye): 2.5547
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 981.7681
Zero-point vibrational energy (Hartree): 0.111433
Internal energy at 0 K (Hartree): -457.703553
Internal energy at 298.15 K (Hartree): -457.696049
Enthalpy at 298.15 K (Hartree): -457.695105
Free energy at 298.15 K (Hartree): -457.736138
Heat capacity at 298.15 K (cal/mol K): 27.561
Atomization energy at 0 K (kcal/mol): -1523.3069629141
Atomization energy at 298.15 K (kcal/mol): -1531.930191592
Atomization enthalpy at 298.15 K (kcal/mol): -1540.22711559
Atomization free energy at 298.15 K (kcal/mol): -1420.729321702