Molecule SMILES: CC(=O)C(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.83254, 1.26401, 1.00713
Dipole moment mu (Debye): 0.9413
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1220.6435
Zero-point vibrational energy (Hartree): 0.1447
Internal energy at 0 K (Hartree): -439.094344
Internal energy at 298.15 K (Hartree): -439.084534
Enthalpy at 298.15 K (Hartree): -439.08359
Free energy at 298.15 K (Hartree): -439.129882
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -1755.9182741241
Atomization energy at 298.15 K (kcal/mol): -1765.7601252801
Atomization enthalpy at 298.15 K (kcal/mol): -1775.836037293
Atomization free energy at 298.15 K (kcal/mol): -1635.085141084