Molecule SMILES: CC1(C)C2C(O)C(=O)N12
Rotational constants A, B, C (GHz): 2.52419, 1.45411, 1.27973
Dipole moment mu (Debye): 2.7065
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1080.0749
Zero-point vibrational energy (Hartree): 0.14531
Internal energy at 0 K (Hartree): -439.066549
Internal energy at 298.15 K (Hartree): -439.057446
Enthalpy at 298.15 K (Hartree): -439.056501
Free energy at 298.15 K (Hartree): -439.099838
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -1738.4766614691
Atomization energy at 298.15 K (kcal/mol): -1748.7621614881
Atomization enthalpy at 298.15 K (kcal/mol): -1758.8374459921
Atomization free energy at 298.15 K (kcal/mol): -1616.232260688