Molecule SMILES: CC(=O)n1cc(nn1)O
Rotational constants A, B, C (GHz): 4.55119, 1.1027, 0.8925
Dipole moment mu (Debye): 0.4634
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1213.1154
Zero-point vibrational energy (Hartree): 0.100476
Internal energy at 0 K (Hartree): -470.030945
Internal energy at 298.15 K (Hartree): -470.022899
Enthalpy at 298.15 K (Hartree): -470.021955
Free energy at 298.15 K (Hartree): -470.064042
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1419.269108259
Atomization energy at 298.15 K (kcal/mol): -1426.6624192971
Atomization enthalpy at 298.15 K (kcal/mol): -1434.36634729
Atomization free energy at 298.15 K (kcal/mol): -1323.029935456