Molecule SMILES: Cc1c(nc2n1CC2)O
Rotational constants A, B, C (GHz): 3.04224, 1.52667, 1.04074
Dipole moment mu (Debye): 2.9083
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1123.0825
Zero-point vibrational energy (Hartree): 0.137138
Internal energy at 0 K (Hartree): -418.019685
Internal energy at 298.15 K (Hartree): -418.011416
Enthalpy at 298.15 K (Hartree): -418.010472
Free energy at 298.15 K (Hartree): -418.052699
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1697.140761112
Atomization energy at 298.15 K (kcal/mol): -1707.061050893
Atomization enthalpy at 298.15 K (kcal/mol): -1716.543966901
Atomization free energy at 298.15 K (kcal/mol): -1581.3571929951