Molecule SMILES: CC(O)C1(CC=O)CN1
Rotational constants A, B, C (GHz): 2.17002, 1.19415, 0.97632
Dipole moment mu (Debye): 4.2509
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1304.3261
Zero-point vibrational energy (Hartree): 0.168277
Internal energy at 0 K (Hartree): -440.26197
Internal energy at 298.15 K (Hartree): -440.251862
Enthalpy at 298.15 K (Hartree): -440.250918
Free energy at 298.15 K (Hartree): -440.297973
Heat capacity at 298.15 K (cal/mol K): 36.507
Atomization energy at 0 K (kcal/mol): -1860.7624778441
Atomization energy at 298.15 K (kcal/mol): -1872.1944368061
Atomization enthalpy at 298.15 K (kcal/mol): -1883.456340829
Atomization free energy at 298.15 K (kcal/mol): -1726.850174717