Molecule SMILES: CC1(C)C(C=O)N1C=O
Rotational constants A, B, C (GHz): 1.81818, 1.51392, 1.04478
Dipole moment mu (Debye): 5.0431
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1217.4911
Zero-point vibrational energy (Hartree): 0.144034
Internal energy at 0 K (Hartree): -439.094018
Internal energy at 298.15 K (Hartree): -439.08428
Enthalpy at 298.15 K (Hartree): -439.083336
Free energy at 298.15 K (Hartree): -439.128703
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -1755.7137061901
Atomization energy at 298.15 K (kcal/mol): -1765.600737994
Atomization enthalpy at 298.15 K (kcal/mol): -1775.676650007
Atomization free energy at 298.15 K (kcal/mol): -1634.345307973