Molecule SMILES: O=C1CC2NC(=O)CC12
Rotational constants A, B, C (GHz): 3.19456, 1.35616, 1.15272
Dipole moment mu (Debye): 4.2983
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1060.4327
Zero-point vibrational energy (Hartree): 0.125457
Internal energy at 0 K (Hartree): -437.941389
Internal energy at 298.15 K (Hartree): -437.933983
Enthalpy at 298.15 K (Hartree): -437.933039
Free energy at 298.15 K (Hartree): -437.973868
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1660.2802549431
Atomization energy at 298.15 K (kcal/mol): -1669.853532247
Atomization enthalpy at 298.15 K (kcal/mol): -1678.74345225
Atomization free energy at 298.15 K (kcal/mol): -1550.898533644