Molecule SMILES: OCCC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.26364, 0.99375, 0.88416
Dipole moment mu (Debye): 2.0004
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1341.0502
Zero-point vibrational energy (Hartree): 0.158321
Internal energy at 0 K (Hartree): -460.109992
Internal energy at 298.15 K (Hartree): -460.101014
Enthalpy at 298.15 K (Hartree): -460.10007
Free energy at 298.15 K (Hartree): -460.144193
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1777.6658535371
Atomization energy at 298.15 K (kcal/mol): -1788.9183449251
Atomization enthalpy at 298.15 K (kcal/mol): -1799.5872529431
Atomization free energy at 298.15 K (kcal/mol): -1649.360343325