Molecule SMILES: CCc1cc(=O)cn[nH]1
Rotational constants A, B, C (GHz): 3.28431, 1.15402, 0.91489
Dipole moment mu (Debye): 5.9071
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1273.4257
Zero-point vibrational energy (Hartree): 0.137645
Internal energy at 0 K (Hartree): -418.045054
Internal energy at 298.15 K (Hartree): -418.036811
Enthalpy at 298.15 K (Hartree): -418.035867
Free energy at 298.15 K (Hartree): -418.078542
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1713.0600369331
Atomization energy at 298.15 K (kcal/mol): -1722.9966419481
Atomization enthalpy at 298.15 K (kcal/mol): -1732.479557956
Atomization free energy at 298.15 K (kcal/mol): -1597.5739080821