Molecule SMILES: c1cnc(c(n1)N)O
Rotational constants A, B, C (GHz): 3.38729, 2.47093, 1.42997
Dipole moment mu (Debye): 1.4474
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 798.7865
Zero-point vibrational energy (Hartree): 0.098427
Internal energy at 0 K (Hartree): -394.846901
Internal energy at 298.15 K (Hartree): -394.840471
Enthalpy at 298.15 K (Hartree): -394.839527
Free energy at 298.15 K (Hartree): -394.877136
Heat capacity at 298.15 K (cal/mol K): 25.242
Atomization energy at 0 K (kcal/mol): -1344.303745574
Atomization energy at 298.15 K (kcal/mol): -1351.822558412
Atomization enthalpy at 298.15 K (kcal/mol): -1358.934117909
Atomization free energy at 298.15 K (kcal/mol): -1255.65178409