Molecule SMILES: CC(O)C1=NNC=C1C
Rotational constants A, B, C (GHz): 2.4445, 1.40993, 1.00169
Dipole moment mu (Debye): 3.87
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1220.2669
Zero-point vibrational energy (Hartree): 0.159359
Internal energy at 0 K (Hartree): -419.237258
Internal energy at 298.15 K (Hartree): -419.227761
Enthalpy at 298.15 K (Hartree): -419.226817
Free energy at 298.15 K (Hartree): -419.27205
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -1833.327156855
Atomization energy at 298.15 K (kcal/mol): -1844.253971072
Atomization enthalpy at 298.15 K (kcal/mol): -1854.92287909
Atomization free energy at 298.15 K (kcal/mol): -1705.288337968