Molecule SMILES: CC1(O)CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.40123, 1.45899, 1.33121
Dipole moment mu (Debye): 2.6883
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1076.6442
Zero-point vibrational energy (Hartree): 0.156123
Internal energy at 0 K (Hartree): -460.12662
Internal energy at 298.15 K (Hartree): -460.117162
Enthalpy at 298.15 K (Hartree): -460.116218
Free energy at 298.15 K (Hartree): -460.159852
Heat capacity at 298.15 K (cal/mol K): 36.78
Atomization energy at 0 K (kcal/mol): -1788.1000731891
Atomization energy at 298.15 K (kcal/mol): -1799.051360257
Atomization enthalpy at 298.15 K (kcal/mol): -1809.720268275
Atomization free energy at 298.15 K (kcal/mol): -1659.1865067561