Molecule SMILES: CC(O)C1=CN=C(C)N1
Rotational constants A, B, C (GHz): 3.78797, 1.03208, 0.8411
Dipole moment mu (Debye): 2.1593
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1387.7895
Zero-point vibrational energy (Hartree): 0.15953
Internal energy at 0 K (Hartree): -419.258963
Internal energy at 298.15 K (Hartree): -419.249564
Enthalpy at 298.15 K (Hartree): -419.24862
Free energy at 298.15 K (Hartree): -419.293684
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1846.9472397
Atomization energy at 298.15 K (kcal/mol): -1857.9355497991
Atomization enthalpy at 298.15 K (kcal/mol): -1868.604457817
Atomization free energy at 298.15 K (kcal/mol): -1718.8638676741