Molecule SMILES: OC1C2C3CC1(O)C23O
Rotational constants A, B, C (GHz): 2.44169, 1.66233, 1.40913
Dipole moment mu (Debye): 1.3533
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 980.1337
Zero-point vibrational energy (Hartree): 0.134903
Internal energy at 0 K (Hartree): -458.898281
Internal energy at 298.15 K (Hartree): -458.890125
Enthalpy at 298.15 K (Hartree): -458.889181
Free energy at 298.15 K (Hartree): -458.930298
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -1645.1579155521
Atomization energy at 298.15 K (kcal/mol): -1655.14911385
Atomization enthalpy at 298.15 K (kcal/mol): -1664.632029858
Atomization free energy at 298.15 K (kcal/mol): -1528.8528874561