Molecule SMILES: Cn1cc(nc1O)CO
Rotational constants A, B, C (GHz): 3.57499, 1.07859, 0.8373
Dipole moment mu (Debye): 0.8657
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1331.2682
Zero-point vibrational energy (Hartree): 0.135831
Internal energy at 0 K (Hartree): -455.179403
Internal energy at 298.15 K (Hartree): -455.169952
Enthalpy at 298.15 K (Hartree): -455.169008
Free energy at 298.15 K (Hartree): -455.214674
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1660.689390811
Atomization energy at 298.15 K (kcal/mol): -1669.8673374451
Atomization enthalpy at 298.15 K (kcal/mol): -1679.350253453
Atomization free energy at 298.15 K (kcal/mol): -1546.066086835