Molecule SMILES: O=C1OC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.65653, 1.54747, 1.51146
Dipole moment mu (Debye): 5.0755
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 901.0217
Zero-point vibrational energy (Hartree): 0.113198
Internal energy at 0 K (Hartree): -457.674401
Internal energy at 298.15 K (Hartree): -457.667995
Enthalpy at 298.15 K (Hartree): -457.667051
Free energy at 298.15 K (Hartree): -457.705069
Heat capacity at 298.15 K (cal/mol K): 25.908
Atomization energy at 0 K (kcal/mol): -1505.0138205461
Atomization energy at 298.15 K (kcal/mol): -1514.3260541061
Atomization enthalpy at 298.15 K (kcal/mol): -1522.622978104
Atomization free energy at 298.15 K (kcal/mol): -1401.2332445811