Molecule SMILES: CC(O)C1=C(N)NC=C1
Rotational constants A, B, C (GHz): 2.55597, 1.43825, 0.96284
Dipole moment mu (Debye): 1.5754
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.1786
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1219.9598
Zero-point vibrational energy (Hartree): 0.160437
Internal energy at 0 K (Hartree): -419.240936
Internal energy at 298.15 K (Hartree): -419.231824
Enthalpy at 298.15 K (Hartree): -419.230879
Free energy at 298.15 K (Hartree): -419.274525
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1835.635134957
Atomization energy at 298.15 K (kcal/mol): -1846.8035401391
Atomization enthalpy at 298.15 K (kcal/mol): -1857.471820648
Atomization free energy at 298.15 K (kcal/mol): -1706.841422743