Molecule SMILES: c1c(c(n[nH]1)O)N2CC2
Rotational constants A, B, C (GHz): 3.12535, 1.35824, 1.0225
Dipole moment mu (Debye): 4.5144
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1134.8126
Zero-point vibrational energy (Hartree): 0.126049
Internal energy at 0 K (Hartree): -434.044002
Internal energy at 298.15 K (Hartree): -434.03616
Enthalpy at 298.15 K (Hartree): -434.035216
Free energy at 298.15 K (Hartree): -434.077373
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1563.795726121
Atomization energy at 298.15 K (kcal/mol): -1573.094781992
Atomization enthalpy at 298.15 K (kcal/mol): -1581.984701995
Atomization free energy at 298.15 K (kcal/mol): -1454.613552684