Molecule SMILES: OC1C2NC11CC(=O)C21
Rotational constants A, B, C (GHz): 3.27949, 1.37647, 1.29056
Dipole moment mu (Debye): 2.8221
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1007.1917
Zero-point vibrational energy (Hartree): 0.123921
Internal energy at 0 K (Hartree): -437.750471
Internal energy at 298.15 K (Hartree): -437.743346
Enthalpy at 298.15 K (Hartree): -437.742402
Free energy at 298.15 K (Hartree): -437.781902
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1540.477491681
Atomization energy at 298.15 K (kcal/mol): -1550.227099014
Atomization enthalpy at 298.15 K (kcal/mol): -1559.1170190171
Atomization free energy at 298.15 K (kcal/mol): -1430.43814095