Molecule SMILES: c1c2c(c[nH]1)OCOC2
Rotational constants A, B, C (GHz): 3.65087, 1.56624, 1.12993
Dipole moment mu (Debye): 2.8293
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1019.4286
Zero-point vibrational energy (Hartree): 0.127952
Internal energy at 0 K (Hartree): -437.910849
Internal energy at 298.15 K (Hartree): -437.903994
Enthalpy at 298.15 K (Hartree): -437.90305
Free energy at 298.15 K (Hartree): -437.941994
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1641.116130083
Atomization energy at 298.15 K (kcal/mol): -1651.0351648461
Atomization enthalpy at 298.15 K (kcal/mol): -1659.925084849
Atomization free energy at 298.15 K (kcal/mol): -1530.8973117781