Molecule SMILES: O=C1CC2(CC3OC23)O1
Rotational constants A, B, C (GHz): 4.98312, 1.11906, 1.07088
Dipole moment mu (Debye): 2.9526
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1099.719
Zero-point vibrational energy (Hartree): 0.111971
Internal energy at 0 K (Hartree): -457.745242
Internal energy at 298.15 K (Hartree): -457.73816
Enthalpy at 298.15 K (Hartree): -457.737215
Free energy at 298.15 K (Hartree): -457.777074
Heat capacity at 298.15 K (cal/mol K): 27.223
Atomization energy at 0 K (kcal/mol): -1549.4671856151
Atomization energy at 298.15 K (kcal/mol): -1558.355223091
Atomization enthalpy at 298.15 K (kcal/mol): -1566.65151958
Atomization free energy at 298.15 K (kcal/mol): -1446.4170301261