Molecule SMILES: O=C1C2CC11OCC1O2
Rotational constants A, B, C (GHz): 2.53792, 2.00743, 1.65153
Dipole moment mu (Debye): 2.6271
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 859.3513
Zero-point vibrational energy (Hartree): 0.112936
Internal energy at 0 K (Hartree): -457.674245
Internal energy at 298.15 K (Hartree): -457.667691
Enthalpy at 298.15 K (Hartree): -457.666746
Free energy at 298.15 K (Hartree): -457.705016
Heat capacity at 298.15 K (cal/mol K): 26.297
Atomization energy at 0 K (kcal/mol): -1504.9159291421
Atomization energy at 298.15 K (kcal/mol): -1514.13529137
Atomization enthalpy at 298.15 K (kcal/mol): -1522.431587859
Atomization free energy at 298.15 K (kcal/mol): -1401.1999866041