Molecule SMILES: Cc1c(nc[nH]1)COC
Rotational constants A, B, C (GHz): 3.24162, 1.09485, 0.84768
Dipole moment mu (Debye): 2.735
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1372.0868
Zero-point vibrational energy (Hartree): 0.159607
Internal energy at 0 K (Hartree): -419.240685
Internal energy at 298.15 K (Hartree): -419.231317
Enthalpy at 298.15 K (Hartree): -419.230373
Free energy at 298.15 K (Hartree): -419.275653
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1835.4776301981
Atomization energy at 298.15 K (kcal/mol): -1846.4853930761
Atomization enthalpy at 298.15 K (kcal/mol): -1857.154301094
Atomization free energy at 298.15 K (kcal/mol): -1707.549252895