Molecule SMILES: c1c(n(nn1)CC=O)O
Rotational constants A, B, C (GHz): 3.35479, 1.17374, 0.93428
Dipole moment mu (Debye): 3.7178
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1178.2718
Zero-point vibrational energy (Hartree): 0.099949
Internal energy at 0 K (Hartree): -469.997159
Internal energy at 298.15 K (Hartree): -469.988858
Enthalpy at 298.15 K (Hartree): -469.987914
Free energy at 298.15 K (Hartree): -470.031674
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1398.068089185
Atomization energy at 298.15 K (kcal/mol): -1405.301385428
Atomization enthalpy at 298.15 K (kcal/mol): -1413.005313421
Atomization free energy at 298.15 K (kcal/mol): -1302.718724144