Molecule SMILES: c1nc(nn1CC=O)O
Rotational constants A, B, C (GHz): 4.73465, 0.89987, 0.79798
Dipole moment mu (Debye): 2.6639
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1343.3303
Zero-point vibrational energy (Hartree): 0.101101
Internal energy at 0 K (Hartree): -470.032607
Internal energy at 298.15 K (Hartree): -470.024513
Enthalpy at 298.15 K (Hartree): -470.023568
Free energy at 298.15 K (Hartree): -470.067584
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1420.312028217
Atomization energy at 298.15 K (kcal/mol): -1427.6752188231
Atomization enthalpy at 298.15 K (kcal/mol): -1435.378519307
Atomization free energy at 298.15 K (kcal/mol): -1325.252572334