Molecule SMILES: Cn1c(nc(n1)CN)O
Rotational constants A, B, C (GHz): 3.44062, 1.11073, 0.88855
Dipole moment mu (Debye): 3.3848
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1302.0311
Zero-point vibrational energy (Hartree): 0.137776
Internal energy at 0 K (Hartree): -451.352876
Internal energy at 298.15 K (Hartree): -451.343734
Enthalpy at 298.15 K (Hartree): -451.342789
Free energy at 298.15 K (Hartree): -451.387672
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1608.670149729
Atomization energy at 298.15 K (kcal/mol): -1618.041369135
Atomization enthalpy at 298.15 K (kcal/mol): -1627.523657634
Atomization free energy at 298.15 K (kcal/mol): -1493.388588812