Molecule SMILES: CC1NC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.60897, 2.27257, 1.42407
Dipole moment mu (Debye): 3.7419
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 907.9578
Zero-point vibrational energy (Hartree): 0.141927
Internal energy at 0 K (Hartree): -363.877257
Internal energy at 298.15 K (Hartree): -363.869314
Enthalpy at 298.15 K (Hartree): -363.868369
Free energy at 298.15 K (Hartree): -363.909467
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1660.218131552
Atomization energy at 298.15 K (kcal/mol): -1670.342989267
Atomization enthalpy at 298.15 K (kcal/mol): -1679.825905275
Atomization free energy at 298.15 K (kcal/mol): -1546.679790637