Molecule SMILES: O=CCOCC1CO1
Rotational constants A, B, C (GHz): 9.88792, 0.71061, 0.68867
Dipole moment mu (Debye): 3.5628
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1555.6512
Zero-point vibrational energy (Hartree): 0.12707
Internal energy at 0 K (Hartree): -420.839606
Internal energy at 298.15 K (Hartree): -420.830824
Enthalpy at 298.15 K (Hartree): -420.829879
Free energy at 298.15 K (Hartree): -420.874752
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1512.1868759251
Atomization energy at 298.15 K (kcal/mol): -1520.896073336
Atomization enthalpy at 298.15 K (kcal/mol): -1529.785993339
Atomization free energy at 298.15 K (kcal/mol): -1406.972441895