Molecule SMILES: Cc1c([nH]nc1NC)O
Rotational constants A, B, C (GHz): 3.13691, 1.22587, 0.89256
Dipole moment mu (Debye): 2.4558
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1284.8946
Zero-point vibrational energy (Hartree): 0.147493
Internal energy at 0 K (Hartree): -435.284425
Internal energy at 298.15 K (Hartree): -435.274527
Enthalpy at 298.15 K (Hartree): -435.273583
Free energy at 298.15 K (Hartree): -435.319204
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1714.320702514
Atomization energy at 298.15 K (kcal/mol): -1724.106705369
Atomization enthalpy at 298.15 K (kcal/mol): -1734.182617382
Atomization free energy at 298.15 K (kcal/mol): -1592.651099977