Molecule SMILES: CC(O)C1=NNC=C1N
Rotational constants A, B, C (GHz): 2.52479, 1.49743, 0.9904
Dipole moment mu (Debye): 2.7246
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1181.8246
Zero-point vibrational energy (Hartree): 0.14909
Internal energy at 0 K (Hartree): -435.282772
Internal energy at 298.15 K (Hartree): -435.273819
Enthalpy at 298.15 K (Hartree): -435.272875
Free energy at 298.15 K (Hartree): -435.316183
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1713.283430137
Atomization energy at 298.15 K (kcal/mol): -1723.662428997
Atomization enthalpy at 298.15 K (kcal/mol): -1733.73834101
Atomization free energy at 298.15 K (kcal/mol): -1590.7553952881