Molecule SMILES: CC12OC1C1C(O)C21O
Rotational constants A, B, C (GHz): 2.30843, 1.79562, 1.34499
Dipole moment mu (Debye): 2.1451
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 999.6778
Zero-point vibrational energy (Hartree): 0.133301
Internal energy at 0 K (Hartree): -458.876927
Internal energy at 298.15 K (Hartree): -458.868557
Enthalpy at 298.15 K (Hartree): -458.867613
Free energy at 298.15 K (Hartree): -458.90923
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1631.7580883661
Atomization energy at 298.15 K (kcal/mol): -1641.614999738
Atomization enthalpy at 298.15 K (kcal/mol): -1651.097915746
Atomization free energy at 298.15 K (kcal/mol): -1515.6325278441