Molecule SMILES: CC1OCOCC1=O
Rotational constants A, B, C (GHz): 3.00019, 2.18433, 1.35017
Dipole moment mu (Debye): 1.9335
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 891.7779
Zero-point vibrational energy (Hartree): 0.130192
Internal energy at 0 K (Hartree): -420.890041
Internal energy at 298.15 K (Hartree): -420.88251
Enthalpy at 298.15 K (Hartree): -420.881565
Free energy at 298.15 K (Hartree): -420.922144
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1543.8352923401
Atomization energy at 298.15 K (kcal/mol): -1553.32950351
Atomization enthalpy at 298.15 K (kcal/mol): -1562.219423513
Atomization free energy at 298.15 K (kcal/mol): -1436.7113484231