Molecule SMILES: OCC1OC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.80835, 1.36569, 1.01984
Dipole moment mu (Debye): 3.9297
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1148.5998
Zero-point vibrational energy (Hartree): 0.137022
Internal energy at 0 K (Hartree): -458.991084
Internal energy at 298.15 K (Hartree): -458.983253
Enthalpy at 298.15 K (Hartree): -458.982309
Free energy at 298.15 K (Hartree): -459.023714
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1703.3926332791
Atomization energy at 298.15 K (kcal/mol): -1713.587772002
Atomization enthalpy at 298.15 K (kcal/mol): -1723.07068801
Atomization free energy at 298.15 K (kcal/mol): -1587.4722682