Molecule SMILES: Cc1c(c(n[nH]1)N)CO
Rotational constants A, B, C (GHz): 2.15599, 1.61515, 0.97337
Dipole moment mu (Debye): 3.0774
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1200.833
Zero-point vibrational energy (Hartree): 0.148944
Internal energy at 0 K (Hartree): -435.291027
Internal energy at 298.15 K (Hartree): -435.281691
Enthalpy at 298.15 K (Hartree): -435.280747
Free energy at 298.15 K (Hartree): -435.325127
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -1718.4635169321
Atomization energy at 298.15 K (kcal/mol): -1728.6021798451
Atomization enthalpy at 298.15 K (kcal/mol): -1738.6780918581
Atomization free energy at 298.15 K (kcal/mol): -1596.367835784