Molecule SMILES: C1CC(O1)C1=NOC=C1
Rotational constants A, B, C (GHz): 4.87109, 1.04315, 0.96875
Dipole moment mu (Debye): 2.8574
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1210.3466
Zero-point vibrational energy (Hartree): 0.125525
Internal energy at 0 K (Hartree): -437.855694
Internal energy at 298.15 K (Hartree): -437.848242
Enthalpy at 298.15 K (Hartree): -437.847298
Free energy at 298.15 K (Hartree): -437.889177
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1606.5058711881
Atomization energy at 298.15 K (kcal/mol): -1616.050283078
Atomization enthalpy at 298.15 K (kcal/mol): -1624.9402030811
Atomization free energy at 298.15 K (kcal/mol): -1497.754168925