Molecule SMILES: c1cn(nn1)C(=O)CO
Rotational constants A, B, C (GHz): 4.55986, 1.08525, 0.88138
Dipole moment mu (Debye): 0.3134
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1217.6019
Zero-point vibrational energy (Hartree): 0.100741
Internal energy at 0 K (Hartree): -470.00955
Internal energy at 298.15 K (Hartree): -470.001506
Enthalpy at 298.15 K (Hartree): -470.000561
Free energy at 298.15 K (Hartree): -470.042919
Heat capacity at 298.15 K (cal/mol K): 28.105
Atomization energy at 0 K (kcal/mol): -1405.843553204
Atomization energy at 298.15 K (kcal/mol): -1413.23811926
Atomization enthalpy at 298.15 K (kcal/mol): -1420.941419744
Atomization free energy at 298.15 K (kcal/mol): -1309.775062849