Molecule SMILES: Cc1nc(c2n1CC2)O
Rotational constants A, B, C (GHz): 2.12398, 1.92567, 1.02966
Dipole moment mu (Debye): 3.0463
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1133.0573
Zero-point vibrational energy (Hartree): 0.137179
Internal energy at 0 K (Hartree): -418.01906
Internal energy at 298.15 K (Hartree): -418.010744
Enthalpy at 298.15 K (Hartree): -418.009799
Free energy at 298.15 K (Hartree): -418.052638
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1696.7485679871
Atomization energy at 298.15 K (kcal/mol): -1706.639364845
Atomization enthalpy at 298.15 K (kcal/mol): -1716.121653344
Atomization free energy at 298.15 K (kcal/mol): -1581.318914946