Molecule SMILES: OCC1C2C3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.98413, 1.42721, 1.20518
Dipole moment mu (Debye): 2.5057
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1037.4527
Zero-point vibrational energy (Hartree): 0.124409
Internal energy at 0 K (Hartree): -437.821474
Internal energy at 298.15 K (Hartree): -437.814002
Enthalpy at 298.15 K (Hartree): -437.813058
Free energy at 298.15 K (Hartree): -437.853712
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1585.0325132081
Atomization energy at 298.15 K (kcal/mol): -1594.5643749181
Atomization enthalpy at 298.15 K (kcal/mol): -1603.454294921
Atomization free energy at 298.15 K (kcal/mol): -1475.4995622401