Molecule SMILES: CC1(O)CC11NCC1=O
Rotational constants A, B, C (GHz): 2.55172, 1.4779, 1.15403
Dipole moment mu (Debye): 3.3374
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1113.4179
Zero-point vibrational energy (Hartree): 0.145056
Internal energy at 0 K (Hartree): -439.058725
Internal energy at 298.15 K (Hartree): -439.049511
Enthalpy at 298.15 K (Hartree): -439.048566
Free energy at 298.15 K (Hartree): -439.092557
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -1733.567031053
Atomization energy at 298.15 K (kcal/mol): -1743.7828775731
Atomization enthalpy at 298.15 K (kcal/mol): -1753.858162077
Atomization free energy at 298.15 K (kcal/mol): -1611.663367659