Molecule SMILES: NC1=CC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 3.86302, 1.1223, 0.92358
Dipole moment mu (Debye): 2.0065
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1237.0975
Zero-point vibrational energy (Hartree): 0.124834
Internal energy at 0 K (Hartree): -437.88675
Internal energy at 298.15 K (Hartree): -437.87872
Enthalpy at 298.15 K (Hartree): -437.877776
Free energy at 298.15 K (Hartree): -437.919743
Heat capacity at 298.15 K (cal/mol K): 29.993
Atomization energy at 0 K (kcal/mol): -1625.9937906921
Atomization energy at 298.15 K (kcal/mol): -1635.17550238
Atomization enthalpy at 298.15 K (kcal/mol): -1644.065422383
Atomization free energy at 298.15 K (kcal/mol): -1516.934609019