Molecule SMILES: c1c(nc(o1)C2CC2)O
Rotational constants A, B, C (GHz): 5.4945, 0.9852, 0.89425
Dipole moment mu (Debye): 1.461
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1279.4856
Zero-point vibrational energy (Hartree): 0.125405
Internal energy at 0 K (Hartree): -437.908997
Internal energy at 298.15 K (Hartree): -437.901288
Enthalpy at 298.15 K (Hartree): -437.900343
Free energy at 298.15 K (Hartree): -437.94166
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1639.9539834151
Atomization energy at 298.15 K (kcal/mol): -1649.337125492
Atomization enthalpy at 298.15 K (kcal/mol): -1658.226417986
Atomization free energy at 298.15 K (kcal/mol): -1530.687723772