Molecule SMILES: Cc1c(coc1N)CO
Rotational constants A, B, C (GHz): 3.11396, 1.16296, 0.85966
Dipole moment mu (Debye): 0.9996
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1316.6503
Zero-point vibrational energy (Hartree): 0.146564
Internal energy at 0 K (Hartree): -439.107937
Internal energy at 298.15 K (Hartree): -439.098088
Enthalpy at 298.15 K (Hartree): -439.097144
Free energy at 298.15 K (Hartree): -439.143544
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1764.448003961
Atomization energy at 298.15 K (kcal/mol): -1774.265382266
Atomization enthalpy at 298.15 K (kcal/mol): -1784.341294279
Atomization free energy at 298.15 K (kcal/mol): -1643.658169042