Molecule SMILES: OCC1(O)C2COCC12
Rotational constants A, B, C (GHz): 2.68313, 1.38867, 1.19853
Dipole moment mu (Debye): 1.0116
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1103.0034
Zero-point vibrational energy (Hartree): 0.159531
Internal energy at 0 K (Hartree): -460.138921
Internal energy at 298.15 K (Hartree): -460.130361
Enthalpy at 298.15 K (Hartree): -460.129416
Free energy at 298.15 K (Hartree): -460.171897
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1795.8190613981
Atomization energy at 298.15 K (kcal/mol): -1807.333851548
Atomization enthalpy at 298.15 K (kcal/mol): -1818.002132057
Atomization free energy at 298.15 K (kcal/mol): -1666.744852661