Molecule SMILES: OC1C2CC(=O)CNC12
Rotational constants A, B, C (GHz): 3.18523, 1.31977, 1.14703
Dipole moment mu (Debye): 3.1261
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1092.5382
Zero-point vibrational energy (Hartree): 0.149467
Internal energy at 0 K (Hartree): -439.082581
Internal energy at 298.15 K (Hartree): -439.07497
Enthalpy at 298.15 K (Hartree): -439.074026
Free energy at 298.15 K (Hartree): -439.114811
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1748.5368857571
Atomization energy at 298.15 K (kcal/mol): -1759.758629204
Atomization enthalpy at 298.15 K (kcal/mol): -1769.834541217
Atomization free energy at 298.15 K (kcal/mol): -1625.627952945