Molecule SMILES: c1cncc(c1CO)O
Rotational constants A, B, C (GHz): 2.59475, 1.48936, 0.95181
Dipole moment mu (Debye): 3.0879
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1164.4515
Zero-point vibrational energy (Hartree): 0.125495
Internal energy at 0 K (Hartree): -437.936807
Internal energy at 298.15 K (Hartree): -437.92869
Enthalpy at 298.15 K (Hartree): -437.927745
Free energy at 298.15 K (Hartree): -437.969742
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1657.405008705
Atomization energy at 298.15 K (kcal/mol): -1666.5321271101
Atomization enthalpy at 298.15 K (kcal/mol): -1675.421419604
Atomization free energy at 298.15 K (kcal/mol): -1548.3094315101