Molecule SMILES: c1c(nc2n1CC2)CO
Rotational constants A, B, C (GHz): 5.37988, 1.01476, 0.87894
Dipole moment mu (Debye): 4.1794
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1294.7093
Zero-point vibrational energy (Hartree): 0.137898
Internal energy at 0 K (Hartree): -418.004037
Internal energy at 298.15 K (Hartree): -417.996022
Enthalpy at 298.15 K (Hartree): -417.995078
Free energy at 298.15 K (Hartree): -418.037363
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1687.32150028
Atomization energy at 298.15 K (kcal/mol): -1697.4011773471
Atomization enthalpy at 298.15 K (kcal/mol): -1706.884093355
Atomization free energy at 298.15 K (kcal/mol): -1571.7337149711