Molecule SMILES: Cc1c(n[nH]c1N)CO
Rotational constants A, B, C (GHz): 2.89951, 1.25682, 0.93233
Dipole moment mu (Debye): 3.6848
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1247.1908
Zero-point vibrational energy (Hartree): 0.148555
Internal energy at 0 K (Hartree): -435.284755
Internal energy at 298.15 K (Hartree): -435.2752
Enthalpy at 298.15 K (Hartree): -435.274256
Free energy at 298.15 K (Hartree): -435.31911
Heat capacity at 298.15 K (cal/mol K): 34.598
Atomization energy at 0 K (kcal/mol): -1714.527780484
Atomization energy at 298.15 K (kcal/mol): -1724.529018926
Atomization enthalpy at 298.15 K (kcal/mol): -1734.604930939
Atomization free energy at 298.15 K (kcal/mol): -1592.592114131