Molecule SMILES: OCC12COCC1CO2
Rotational constants A, B, C (GHz): 2.60163, 1.53822, 1.1733
Dipole moment mu (Debye): 2.5975
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1086.5645
Zero-point vibrational energy (Hartree): 0.160502
Internal energy at 0 K (Hartree): -460.138439
Internal energy at 298.15 K (Hartree): -460.130321
Enthalpy at 298.15 K (Hartree): -460.129377
Free energy at 298.15 K (Hartree): -460.171502
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1795.5166020601
Atomization energy at 298.15 K (kcal/mol): -1807.308751188
Atomization enthalpy at 298.15 K (kcal/mol): -1817.977659206
Atomization free energy at 298.15 K (kcal/mol): -1666.496986606