Molecule SMILES: CC1CC(C)(O)C(=O)N1
Rotational constants A, B, C (GHz): 2.501, 1.37084, 1.12679
Dipole moment mu (Debye): 3.7459
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1181.8154
Zero-point vibrational energy (Hartree): 0.170561
Internal energy at 0 K (Hartree): -440.346167
Internal energy at 298.15 K (Hartree): -440.336867
Enthalpy at 298.15 K (Hartree): -440.335923
Free energy at 298.15 K (Hartree): -440.379743
Heat capacity at 298.15 K (cal/mol K): 35.659
Atomization energy at 0 K (kcal/mol): -1913.5968531171
Atomization energy at 298.15 K (kcal/mol): -1925.535839351
Atomization enthalpy at 298.15 K (kcal/mol): -1936.797743374
Atomization free energy at 298.15 K (kcal/mol): -1778.1615856471