Molecule SMILES: CNc1nc(cn1C)O
Rotational constants A, B, C (GHz): 2.93864, 1.25903, 0.93724
Dipole moment mu (Debye): 2.7369
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1253.9672
Zero-point vibrational energy (Hartree): 0.148683
Internal energy at 0 K (Hartree): -435.297805
Internal energy at 298.15 K (Hartree): -435.288579
Enthalpy at 298.15 K (Hartree): -435.287635
Free energy at 298.15 K (Hartree): -435.331853
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1722.716772934
Atomization energy at 298.15 K (kcal/mol): -1732.924461837
Atomization enthalpy at 298.15 K (kcal/mol): -1743.00037385
Atomization free energy at 298.15 K (kcal/mol): -1600.588461318