Molecule SMILES: Cn1c(nc(n1)N)O
Rotational constants A, B, C (GHz): 3.94711, 1.86194, 1.27696
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 900.8664
Zero-point vibrational energy (Hartree): 0.109142
Internal energy at 0 K (Hartree): -412.074637
Internal energy at 298.15 K (Hartree): -412.066984
Enthalpy at 298.15 K (Hartree): -412.066039
Free energy at 298.15 K (Hartree): -412.106534
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1338.26334394
Atomization energy at 298.15 K (kcal/mol): -1345.902638506
Atomization enthalpy at 298.15 K (kcal/mol): -1353.606566499
Atomization free energy at 298.15 K (kcal/mol): -1243.660714609