Molecule SMILES: c1c2c([nH]n1)OCOC2
Rotational constants A, B, C (GHz): 3.72378, 1.59049, 1.14934
Dipole moment mu (Debye): 1.924
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 989.4501
Zero-point vibrational energy (Hartree): 0.116924
Internal energy at 0 K (Hartree): -453.955252
Internal energy at 298.15 K (Hartree): -453.948679
Enthalpy at 298.15 K (Hartree): -453.947735
Free energy at 298.15 K (Hartree): -453.986252
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1520.375240866
Atomization energy at 298.15 K (kcal/mol): -1529.582052914
Atomization enthalpy at 298.15 K (kcal/mol): -1537.878976912
Atomization free energy at 298.15 K (kcal/mol): -1416.442807723