Molecule SMILES: CC(O)C1=NC=C(C)O1
Rotational constants A, B, C (GHz): 3.82491, 1.06853, 0.88059
Dipole moment mu (Debye): 3.2399
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1332.5363
Zero-point vibrational energy (Hartree): 0.146689
Internal energy at 0 K (Hartree): -439.131486
Internal energy at 298.15 K (Hartree): -439.122239
Enthalpy at 298.15 K (Hartree): -439.121295
Free energy at 298.15 K (Hartree): -439.166067
Heat capacity at 298.15 K (cal/mol K): 33.181
Atomization energy at 0 K (kcal/mol): -1779.225213402
Atomization energy at 298.15 K (kcal/mol): -1789.420352125
Atomization enthalpy at 298.15 K (kcal/mol): -1799.496264138
Atomization free energy at 298.15 K (kcal/mol): -1657.791554249