Molecule SMILES: Cc1c(c(co1)N)CO
Rotational constants A, B, C (GHz): 2.19424, 1.58013, 0.96973
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1205.903
Zero-point vibrational energy (Hartree): 0.147893
Internal energy at 0 K (Hartree): -439.111349
Internal energy at 298.15 K (Hartree): -439.102187
Enthalpy at 298.15 K (Hartree): -439.101243
Free energy at 298.15 K (Hartree): -439.145087
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -1766.5890646691
Atomization energy at 298.15 K (kcal/mol): -1776.837541657
Atomization enthalpy at 298.15 K (kcal/mol): -1786.9134536701
Atomization free energy at 298.15 K (kcal/mol): -1644.626415429