Molecule SMILES: CCc1coc(=O)cn1
Rotational constants A, B, C (GHz): 4.61685, 1.02257, 0.88844
Dipole moment mu (Debye): 3.4967
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1292.0846
Zero-point vibrational energy (Hartree): 0.124458
Internal energy at 0 K (Hartree): -437.936587
Internal energy at 298.15 K (Hartree): -437.928551
Enthalpy at 298.15 K (Hartree): -437.927607
Free energy at 298.15 K (Hartree): -437.969735
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1657.266956725
Atomization energy at 298.15 K (kcal/mol): -1666.4449033591
Atomization enthalpy at 298.15 K (kcal/mol): -1675.3348233621
Atomization free energy at 298.15 K (kcal/mol): -1548.305038947