Molecule SMILES: CC(O)C1=CN=CC=C1
Rotational constants A, B, C (GHz): 3.50533, 1.1789, 0.9336
Dipole moment mu (Debye): 2.8514
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1248.5724
Zero-point vibrational energy (Hartree): 0.149286
Internal energy at 0 K (Hartree): -402.006205
Internal energy at 298.15 K (Hartree): -401.997963
Enthalpy at 298.15 K (Hartree): -401.997019
Free energy at 298.15 K (Hartree): -402.03972
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1837.2861111361
Atomization energy at 298.15 K (kcal/mol): -1848.112523913
Atomization enthalpy at 298.15 K (kcal/mol): -1858.188435926
Atomization free energy at 298.15 K (kcal/mol): -1715.439551061