Molecule SMILES: CC(=O)C1NC1(C)C
Rotational constants A, B, C (GHz): 3.47674, 1.40799, 1.26793
Dipole moment mu (Debye): 3.9423
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1069.6917
Zero-point vibrational energy (Hartree): 0.162826
Internal energy at 0 K (Hartree): -365.06743
Internal energy at 298.15 K (Hartree): -365.058188
Enthalpy at 298.15 K (Hartree): -365.057244
Free energy at 298.15 K (Hartree): -365.101137
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1779.210780695
Atomization energy at 298.15 K (kcal/mol): -1790.297609707
Atomization enthalpy at 298.15 K (kcal/mol): -1800.967145234
Atomization free energy at 298.15 K (kcal/mol): -1653.240858981