Molecule SMILES: OCC(=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.71536, 1.06357, 1.00723
Dipole moment mu (Debye): 2.7281
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1230.3204
Zero-point vibrational energy (Hartree): 0.147013
Internal energy at 0 K (Hartree): -439.04429
Internal energy at 298.15 K (Hartree): -439.035773
Enthalpy at 298.15 K (Hartree): -439.034829
Free energy at 298.15 K (Hartree): -439.078425
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1724.5089386381
Atomization energy at 298.15 K (kcal/mol): -1735.1621589311
Atomization enthalpy at 298.15 K (kcal/mol): -1745.238070944
Atomization free energy at 298.15 K (kcal/mol): -1602.795410471