Molecule SMILES: CC1(C(=O)CNC1=O)C
Rotational constants A, B, C (GHz): 2.22178, 1.73408, 1.24378
Dipole moment mu (Debye): 2.0838
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1055.3615
Zero-point vibrational energy (Hartree): 0.146601
Internal energy at 0 K (Hartree): -439.15811
Internal energy at 298.15 K (Hartree): -439.148879
Enthalpy at 298.15 K (Hartree): -439.147935
Free energy at 298.15 K (Hartree): -439.192533
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1795.9320130181
Atomization energy at 298.15 K (kcal/mol): -1806.137191885
Atomization enthalpy at 298.15 K (kcal/mol): -1816.2131038981
Atomization free energy at 298.15 K (kcal/mol): -1674.3992074431