Molecule SMILES: Cn1c(nnc1O)O
Rotational constants A, B, C (GHz): 3.55375, 2.17164, 1.35951
Dipole moment mu (Debye): 3.4588
Isotropic polarizability alpha (Bohr^3): 55.05
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 830.6612
Zero-point vibrational energy (Hartree): 0.096215
Internal energy at 0 K (Hartree): -431.938783
Internal energy at 298.15 K (Hartree): -431.931235
Enthalpy at 298.15 K (Hartree): -431.930291
Free energy at 298.15 K (Hartree): -431.971179
Heat capacity at 298.15 K (cal/mol K): 26.69
Atomization energy at 0 K (kcal/mol): -1265.284674749
Atomization energy at 298.15 K (kcal/mol): -1272.101305016
Atomization enthalpy at 298.15 K (kcal/mol): -1279.212864513
Atomization free energy at 298.15 K (kcal/mol): -1177.732736542