Molecule SMILES: c1c(c(c[nH]1)N)CO
Rotational constants A, B, C (GHz): 3.23236, 1.79168, 1.16364
Dipole moment mu (Debye): 1.1702
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.176
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 985.5229
Zero-point vibrational energy (Hartree): 0.13153
Internal energy at 0 K (Hartree): -379.938743
Internal energy at 298.15 K (Hartree): -379.930341
Enthalpy at 298.15 K (Hartree): -379.929397
Free energy at 298.15 K (Hartree): -379.972246
Heat capacity at 298.15 K (cal/mol K): 30.449
Atomization energy at 0 K (kcal/mol): -1550.196978582
Atomization energy at 298.15 K (kcal/mol): -1559.144629413
Atomization enthalpy at 298.15 K (kcal/mol): -1568.035176925
Atomization free energy at 298.15 K (kcal/mol): -1443.847380771