Molecule SMILES: OC1CC2(O)CC(O)C12
Rotational constants A, B, C (GHz): 2.38004, 1.6688, 1.18676
Dipole moment mu (Debye): 3.4617
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1066.9421
Zero-point vibrational energy (Hartree): 0.158323
Internal energy at 0 K (Hartree): -460.126269
Internal energy at 298.15 K (Hartree): -460.117555
Enthalpy at 298.15 K (Hartree): -460.116611
Free energy at 298.15 K (Hartree): -460.159257
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1787.8798175301
Atomization energy at 298.15 K (kcal/mol): -1799.297971294
Atomization enthalpy at 298.15 K (kcal/mol): -1809.966879312
Atomization free energy at 298.15 K (kcal/mol): -1658.8131389011