Molecule SMILES: CC(=O)C12CC1(O)CN2
Rotational constants A, B, C (GHz): 2.50666, 1.48141, 1.18001
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1104.6346
Zero-point vibrational energy (Hartree): 0.145557
Internal energy at 0 K (Hartree): -439.053768
Internal energy at 298.15 K (Hartree): -439.044586
Enthalpy at 298.15 K (Hartree): -439.043642
Free energy at 298.15 K (Hartree): -439.087985
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1730.4564689401
Atomization energy at 298.15 K (kcal/mol): -1740.692395748
Atomization enthalpy at 298.15 K (kcal/mol): -1750.768307761
Atomization free energy at 298.15 K (kcal/mol): -1608.7943965111