Molecule SMILES: c1c2c(no1)OCCO2
Rotational constants A, B, C (GHz): 3.60565, 1.66548, 1.17549
Dipole moment mu (Debye): 4.3073
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 962.8358
Zero-point vibrational energy (Hartree): 0.103507
Internal energy at 0 K (Hartree): -473.799151
Internal energy at 298.15 K (Hartree): -473.792811
Enthalpy at 298.15 K (Hartree): -473.791867
Free energy at 298.15 K (Hartree): -473.829951
Heat capacity at 298.15 K (cal/mol K): 24.822
Atomization energy at 0 K (kcal/mol): -1434.691396952
Atomization energy at 298.15 K (kcal/mol): -1443.155865853
Atomization enthalpy at 298.15 K (kcal/mol): -1450.859793846
Atomization free energy at 298.15 K (kcal/mol): -1337.371026142