Molecule SMILES: CCc1c[nH]c(=NC)o1
Rotational constants A, B, C (GHz): 2.98693, 1.11299, 0.85692
Dipole moment mu (Debye): 3.2306
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1389.9301
Zero-point vibrational energy (Hartree): 0.158279
Internal energy at 0 K (Hartree): -419.23662
Internal energy at 298.15 K (Hartree): -419.226752
Enthalpy at 298.15 K (Hartree): -419.225808
Free energy at 298.15 K (Hartree): -419.272666
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1832.9268061131
Atomization energy at 298.15 K (kcal/mol): -1843.620814491
Atomization enthalpy at 298.15 K (kcal/mol): -1854.289722509
Atomization free energy at 298.15 K (kcal/mol): -1705.6748835121