Molecule SMILES: c1c[nH]c2c1OCCC2
Rotational constants A, B, C (GHz): 3.39999, 1.57499, 1.11728
Dipole moment mu (Debye): 2.7437
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1068.0185
Zero-point vibrational energy (Hartree): 0.151586
Internal energy at 0 K (Hartree): -401.992789
Internal energy at 298.15 K (Hartree): -401.985612
Enthalpy at 298.15 K (Hartree): -401.984668
Free energy at 298.15 K (Hartree): -402.02415
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1828.8674503921
Atomization energy at 298.15 K (kcal/mol): -1840.362160254
Atomization enthalpy at 298.15 K (kcal/mol): -1850.438072267
Atomization free energy at 298.15 K (kcal/mol): -1705.6692359311