Molecule SMILES: CCc1coc(=NC)[nH]1
Rotational constants A, B, C (GHz): 4.78994, 0.88723, 0.78901
Dipole moment mu (Debye): 3.6098
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1503.2528
Zero-point vibrational energy (Hartree): 0.158287
Internal energy at 0 K (Hartree): -419.234471
Internal energy at 298.15 K (Hartree): -419.224585
Enthalpy at 298.15 K (Hartree): -419.223641
Free energy at 298.15 K (Hartree): -419.270441
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1831.5782892721
Atomization energy at 298.15 K (kcal/mol): -1842.261002488
Atomization enthalpy at 298.15 K (kcal/mol): -1852.929910506
Atomization free energy at 298.15 K (kcal/mol): -1704.278675987