Molecule SMILES: c1[nH]c2c(n1)OCC2
Rotational constants A, B, C (GHz): 4.86809, 2.14214, 1.51979
Dipole moment mu (Debye): 4.7455
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 780.742
Zero-point vibrational energy (Hartree): 0.111059
Internal energy at 0 K (Hartree): -378.743335
Internal energy at 298.15 K (Hartree): -378.737249
Enthalpy at 298.15 K (Hartree): -378.736305
Free energy at 298.15 K (Hartree): -378.773628
Heat capacity at 298.15 K (cal/mol K): 23.039
Atomization energy at 0 K (kcal/mol): -1427.9193198241
Atomization energy at 298.15 K (kcal/mol): -1436.5431760111
Atomization enthalpy at 298.15 K (kcal/mol): -1444.247731513
Atomization free energy at 298.15 K (kcal/mol): -1332.926379895