Molecule SMILES: c1c(c(n[nH]1)N)CO
Rotational constants A, B, C (GHz): 3.43994, 1.76526, 1.17752
Dipole moment mu (Debye): 1.7497
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 961.1849
Zero-point vibrational energy (Hartree): 0.120554
Internal energy at 0 K (Hartree): -395.989464
Internal energy at 298.15 K (Hartree): -395.981436
Enthalpy at 298.15 K (Hartree): -395.980492
Free energy at 298.15 K (Hartree): -396.022661
Heat capacity at 298.15 K (cal/mol K): 28.798
Atomization energy at 0 K (kcal/mol): -1433.420691227
Atomization energy at 298.15 K (kcal/mol): -1441.713850171
Atomization enthalpy at 298.15 K (kcal/mol): -1450.011401678
Atomization free energy at 298.15 K (kcal/mol): -1333.256449629