Molecule SMILES: c1c[nH]c2c1OCOC2
Rotational constants A, B, C (GHz): 3.61242, 1.59587, 1.14194
Dipole moment mu (Debye): 3.0108
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1012.5492
Zero-point vibrational energy (Hartree): 0.127846
Internal energy at 0 K (Hartree): -437.909903
Internal energy at 298.15 K (Hartree): -437.903018
Enthalpy at 298.15 K (Hartree): -437.902074
Free energy at 298.15 K (Hartree): -437.941102
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1640.5225065691
Atomization energy at 298.15 K (kcal/mol): -1650.4227160621
Atomization enthalpy at 298.15 K (kcal/mol): -1659.312636065
Atomization free energy at 298.15 K (kcal/mol): -1530.3375737501