Molecule SMILES: OCC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.63253, 1.36095, 0.99653
Dipole moment mu (Debye): 3.6561
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1180.4722
Zero-point vibrational energy (Hartree): 0.135087
Internal energy at 0 K (Hartree): -458.965179
Internal energy at 298.15 K (Hartree): -458.956737
Enthalpy at 298.15 K (Hartree): -458.955793
Free energy at 298.15 K (Hartree): -458.998584
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1687.137012634
Atomization energy at 298.15 K (kcal/mol): -1696.948743358
Atomization enthalpy at 298.15 K (kcal/mol): -1706.4316593661
Atomization free energy at 298.15 K (kcal/mol): -1571.70296703