Molecule SMILES: Cc1c(c(oc1N)C)O
Rotational constants A, B, C (GHz): 2.24806, 1.59462, 0.94864
Dipole moment mu (Debye): 0.9966
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1228.7391
Zero-point vibrational energy (Hartree): 0.145396
Internal energy at 0 K (Hartree): -439.120968
Internal energy at 298.15 K (Hartree): -439.110593
Enthalpy at 298.15 K (Hartree): -439.109649
Free energy at 298.15 K (Hartree): -439.156912
Heat capacity at 298.15 K (cal/mol K): 36.054
Atomization energy at 0 K (kcal/mol): -1772.6250737401
Atomization energy at 298.15 K (kcal/mol): -1782.112382311
Atomization enthalpy at 298.15 K (kcal/mol): -1792.188294324
Atomization free energy at 298.15 K (kcal/mol): -1652.046709354