Molecule SMILES: CC1C2CC(=O)C(=O)N12
Rotational constants A, B, C (GHz): 2.52244, 1.643, 1.32343
Dipole moment mu (Debye): 5.239
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1000.5768
Zero-point vibrational energy (Hartree): 0.123781
Internal energy at 0 K (Hartree): -437.901057
Internal energy at 298.15 K (Hartree): -437.893127
Enthalpy at 298.15 K (Hartree): -437.892182
Free energy at 298.15 K (Hartree): -437.93389
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1634.9715619551
Atomization energy at 298.15 K (kcal/mol): -1644.216024543
Atomization enthalpy at 298.15 K (kcal/mol): -1653.105317037
Atomization free energy at 298.15 K (kcal/mol): -1525.8119788421