Molecule SMILES: c1cnc(cn1)CO
Rotational constants A, B, C (GHz): 5.1463, 1.58507, 1.22104
Dipole moment mu (Debye): 1.8841
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 927.8068
Zero-point vibrational energy (Hartree): 0.109097
Internal energy at 0 K (Hartree): -378.759993
Internal energy at 298.15 K (Hartree): -378.753047
Enthalpy at 298.15 K (Hartree): -378.752103
Free energy at 298.15 K (Hartree): -378.791808
Heat capacity at 298.15 K (cal/mol K): 24.897
Atomization energy at 0 K (kcal/mol): -1438.372364746
Atomization energy at 298.15 K (kcal/mol): -1446.456563193
Atomization enthalpy at 298.15 K (kcal/mol): -1454.161118695
Atomization free energy at 298.15 K (kcal/mol): -1344.334493515