Molecule SMILES: CCOc1c(nc[nH]1)C
Rotational constants A, B, C (GHz): 2.62288, 1.32486, 1.00973
Dipole moment mu (Debye): 3.709
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1233.5285
Zero-point vibrational energy (Hartree): 0.159236
Internal energy at 0 K (Hartree): -419.243449
Internal energy at 298.15 K (Hartree): -419.234129
Enthalpy at 298.15 K (Hartree): -419.233185
Free energy at 298.15 K (Hartree): -419.278227
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1837.2120650741
Atomization energy at 298.15 K (kcal/mol): -1848.2499483841
Atomization enthalpy at 298.15 K (kcal/mol): -1858.918856402
Atomization free energy at 298.15 K (kcal/mol): -1709.1644610611