Molecule SMILES: CNc1c(cco1)CO
Rotational constants A, B, C (GHz): 1.95483, 1.71822, 0.95651
Dipole moment mu (Debye): 1.1981
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1220.4136
Zero-point vibrational energy (Hartree): 0.148164
Internal energy at 0 K (Hartree): -439.10041
Internal energy at 298.15 K (Hartree): -439.091368
Enthalpy at 298.15 K (Hartree): -439.090424
Free energy at 298.15 K (Hartree): -439.134513
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1759.7247437181
Atomization energy at 298.15 K (kcal/mol): -1770.048521786
Atomization enthalpy at 298.15 K (kcal/mol): -1780.124433799
Atomization free energy at 298.15 K (kcal/mol): -1637.991135263