Molecule SMILES: Cc1c([nH]cn1)CO
Rotational constants A, B, C (GHz): 3.31033, 1.79641, 1.20606
Dipole moment mu (Debye): 3.8537
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 975.5198
Zero-point vibrational energy (Hartree): 0.131521
Internal energy at 0 K (Hartree): -379.960456
Internal energy at 298.15 K (Hartree): -379.952393
Enthalpy at 298.15 K (Hartree): -379.951448
Free energy at 298.15 K (Hartree): -379.993376
Heat capacity at 298.15 K (cal/mol K): 28.757
Atomization energy at 0 K (kcal/mol): -1563.8220814991
Atomization energy at 298.15 K (kcal/mol): -1572.982457881
Atomization enthalpy at 298.15 K (kcal/mol): -1581.8723778841
Atomization free energy at 298.15 K (kcal/mol): -1457.1066459411