Molecule SMILES: CC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.81908, 2.55121, 1.79293
Dipole moment mu (Debye): 2.6335
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 743.6651
Zero-point vibrational energy (Hartree): 0.135478
Internal energy at 0 K (Hartree): -325.779372
Internal energy at 298.15 K (Hartree): -325.771683
Enthalpy at 298.15 K (Hartree): -325.770738
Free energy at 298.15 K (Hartree): -325.810984
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1502.6424640351
Atomization energy at 298.15 K (kcal/mol): -1512.037528783
Atomization enthalpy at 298.15 K (kcal/mol): -1520.928076295
Atomization free energy at 298.15 K (kcal/mol): -1397.855991143