Molecule SMILES: CC(=O)C1(O)CN2CC12
Rotational constants A, B, C (GHz): 2.74459, 1.48653, 1.22546
Dipole moment mu (Debye): 2.0167
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1071.2568
Zero-point vibrational energy (Hartree): 0.14554
Internal energy at 0 K (Hartree): -439.049085
Internal energy at 298.15 K (Hartree): -439.040296
Enthalpy at 298.15 K (Hartree): -439.039352
Free energy at 298.15 K (Hartree): -439.082698
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1727.5178442931
Atomization energy at 298.15 K (kcal/mol): -1738.000382138
Atomization enthalpy at 298.15 K (kcal/mol): -1748.076294151
Atomization free energy at 298.15 K (kcal/mol): -1605.476756428