Molecule SMILES: OCC1OC2C(O)CC12
Rotational constants A, B, C (GHz): 2.83543, 1.23472, 1.14179
Dipole moment mu (Debye): 2.2938
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1154.3327
Zero-point vibrational energy (Hartree): 0.15967
Internal energy at 0 K (Hartree): -460.117132
Internal energy at 298.15 K (Hartree): -460.108764
Enthalpy at 298.15 K (Hartree): -460.10782
Free energy at 298.15 K (Hartree): -460.15071
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1782.1462677971
Atomization energy at 298.15 K (kcal/mol): -1793.7815396751
Atomization enthalpy at 298.15 K (kcal/mol): -1804.450447693
Atomization free energy at 298.15 K (kcal/mol): -1653.449819478