Molecule SMILES: OCC(=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.61345, 1.10685, 0.94941
Dipole moment mu (Debye): 3.7312
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1252.109
Zero-point vibrational energy (Hartree): 0.147064
Internal energy at 0 K (Hartree): -439.050738
Internal energy at 298.15 K (Hartree): -439.042199
Enthalpy at 298.15 K (Hartree): -439.041255
Free energy at 298.15 K (Hartree): -439.084528
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1728.5551166701
Atomization energy at 298.15 K (kcal/mol): -1739.194531765
Atomization enthalpy at 298.15 K (kcal/mol): -1749.270443778
Atomization free energy at 298.15 K (kcal/mol): -1606.625097898