Molecule SMILES: O=C1OC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.62374, 1.68745, 1.42798
Dipole moment mu (Debye): 5.5988
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 894.6622
Zero-point vibrational energy (Hartree): 0.114909
Internal energy at 0 K (Hartree): -457.774451
Internal energy at 298.15 K (Hartree): -457.768208
Enthalpy at 298.15 K (Hartree): -457.767264
Free energy at 298.15 K (Hartree): -457.805163
Heat capacity at 298.15 K (cal/mol K): 25.056
Atomization energy at 0 K (kcal/mol): -1567.7960959961
Atomization energy at 298.15 K (kcal/mol): -1577.2106135231
Atomization enthalpy at 298.15 K (kcal/mol): -1585.507537521
Atomization free energy at 298.15 K (kcal/mol): -1464.0431304271