Molecule SMILES: OC12CC(N3CC13)C2=O
Rotational constants A, B, C (GHz): 2.65806, 1.86364, 1.47383
Dipole moment mu (Debye): 2.4812
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 913.6277
Zero-point vibrational energy (Hartree): 0.124782
Internal energy at 0 K (Hartree): -437.831779
Internal energy at 298.15 K (Hartree): -437.824637
Enthalpy at 298.15 K (Hartree): -437.823693
Free energy at 298.15 K (Hartree): -437.863052
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1591.498993453
Atomization energy at 298.15 K (kcal/mol): -1601.2379331331
Atomization enthalpy at 298.15 K (kcal/mol): -1610.127853136
Atomization free energy at 298.15 K (kcal/mol): -1481.3604963