Molecule SMILES: Cc1c(nc([nH]1)NC)O
Rotational constants A, B, C (GHz): 3.24613, 1.13053, 0.85414
Dipole moment mu (Debye): 3.4177
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.1641
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1347.0254
Zero-point vibrational energy (Hartree): 0.147832
Internal energy at 0 K (Hartree): -435.309168
Internal energy at 298.15 K (Hartree): -435.299466
Enthalpy at 298.15 K (Hartree): -435.298522
Free energy at 298.15 K (Hartree): -435.343713
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1729.847157701
Atomization energy at 298.15 K (kcal/mol): -1739.75615232
Atomization enthalpy at 298.15 K (kcal/mol): -1749.832064333
Atomization free energy at 298.15 K (kcal/mol): -1608.030718058