Molecule SMILES: Cc1ncc2n1CCO2
Rotational constants A, B, C (GHz): 3.22992, 1.61803, 1.10497
Dipole moment mu (Debye): 4.6663
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1067.8321
Zero-point vibrational energy (Hartree): 0.138652
Internal energy at 0 K (Hartree): -418.043212
Internal energy at 298.15 K (Hartree): -418.035583
Enthalpy at 298.15 K (Hartree): -418.034639
Free energy at 298.15 K (Hartree): -418.075525
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1711.904165355
Atomization energy at 298.15 K (kcal/mol): -1722.226060896
Atomization enthalpy at 298.15 K (kcal/mol): -1731.708976904
Atomization free energy at 298.15 K (kcal/mol): -1595.680713429