Molecule SMILES: CN1CC(CO)C(=O)C1
Rotational constants A, B, C (GHz): 2.57838, 1.29439, 1.06095
Dipole moment mu (Debye): 2.8098
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1206.2808
Zero-point vibrational energy (Hartree): 0.171032
Internal energy at 0 K (Hartree): -440.291215
Internal energy at 298.15 K (Hartree): -440.28217
Enthalpy at 298.15 K (Hartree): -440.281226
Free energy at 298.15 K (Hartree): -440.325272
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1879.1139785491
Atomization energy at 298.15 K (kcal/mol): -1891.212979578
Atomization enthalpy at 298.15 K (kcal/mol): -1902.474883601
Atomization free energy at 298.15 K (kcal/mol): -1743.980542908