Molecule SMILES: CCn1cc(cn1)C=O
Rotational constants A, B, C (GHz): 5.56717, 0.85463, 0.78891
Dipole moment mu (Debye): 5.1789
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1444.9292
Zero-point vibrational energy (Hartree): 0.13685
Internal energy at 0 K (Hartree): -418.048542
Internal energy at 298.15 K (Hartree): -418.040046
Enthalpy at 298.15 K (Hartree): -418.039102
Free energy at 298.15 K (Hartree): -418.082604
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1715.248788325
Atomization energy at 298.15 K (kcal/mol): -1725.0266335631
Atomization enthalpy at 298.15 K (kcal/mol): -1734.509549571
Atomization free energy at 298.15 K (kcal/mol): -1600.12284964