Molecule SMILES: CC(O)C1=CNC=C1N
Rotational constants A, B, C (GHz): 2.47891, 1.41079, 0.96275
Dipole moment mu (Debye): 2.4714
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1227.4354
Zero-point vibrational energy (Hartree): 0.159939
Internal energy at 0 K (Hartree): -419.233721
Internal energy at 298.15 K (Hartree): -419.224304
Enthalpy at 298.15 K (Hartree): -419.22336
Free energy at 298.15 K (Hartree): -419.267574
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1831.107657522
Atomization energy at 298.15 K (kcal/mol): -1842.0846724591
Atomization enthalpy at 298.15 K (kcal/mol): -1852.753580477
Atomization free energy at 298.15 K (kcal/mol): -1702.479607684