Molecule SMILES: Cc1c(nc([nH]1)N)OC
Rotational constants A, B, C (GHz): 2.2516, 1.4788, 0.90437
Dipole moment mu (Debye): 2.6495
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.1671
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1279.5925
Zero-point vibrational energy (Hartree): 0.147794
Internal energy at 0 K (Hartree): -435.3041
Internal energy at 298.15 K (Hartree): -435.294365
Enthalpy at 298.15 K (Hartree): -435.293421
Free energy at 298.15 K (Hartree): -435.339025
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -1726.666942089
Atomization energy at 298.15 K (kcal/mol): -1736.555228911
Atomization enthalpy at 298.15 K (kcal/mol): -1746.631140924
Atomization free energy at 298.15 K (kcal/mol): -1605.0889558661