Molecule SMILES: O=C1C2OCC3OC2C13
Rotational constants A, B, C (GHz): 3.01719, 1.86038, 1.62773
Dipole moment mu (Debye): 1.9375
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 846.8275
Zero-point vibrational energy (Hartree): 0.114182
Internal energy at 0 K (Hartree): -457.72257
Internal energy at 298.15 K (Hartree): -457.716349
Enthalpy at 298.15 K (Hartree): -457.715405
Free energy at 298.15 K (Hartree): -457.753124
Heat capacity at 298.15 K (cal/mol K): 25.08
Atomization energy at 0 K (kcal/mol): -1535.2403015671
Atomization energy at 298.15 K (kcal/mol): -1544.668624292
Atomization enthalpy at 298.15 K (kcal/mol): -1552.96554829
Atomization free energy at 298.15 K (kcal/mol): -1431.388189576