Molecule SMILES: c1nc(c2n1CCO2)O
Rotational constants A, B, C (GHz): 3.34661, 1.6084, 1.10712
Dipole moment mu (Debye): 4.1312
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1026.0052
Zero-point vibrational energy (Hartree): 0.115494
Internal energy at 0 K (Hartree): -453.963543
Internal energy at 298.15 K (Hartree): -453.956397
Enthalpy at 298.15 K (Hartree): -453.955453
Free energy at 298.15 K (Hartree): -453.995151
Heat capacity at 298.15 K (cal/mol K): 27.134
Atomization energy at 0 K (kcal/mol): -1525.5779179851
Atomization energy at 298.15 K (kcal/mol): -1534.425167376
Atomization enthalpy at 298.15 K (kcal/mol): -1542.722091374
Atomization free energy at 298.15 K (kcal/mol): -1422.027010314