Molecule SMILES: CN1CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.05318, 2.00196, 1.4434
Dipole moment mu (Debye): 3.6292
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1191
Electronic spatial extent r2 (Bohr^2): 872.2865
Zero-point vibrational energy (Hartree): 0.117904
Internal energy at 0 K (Hartree): -399.808083
Internal energy at 298.15 K (Hartree): -399.80054
Enthalpy at 298.15 K (Hartree): -399.799596
Free energy at 298.15 K (Hartree): -399.840263
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1480.477591137
Atomization energy at 298.15 K (kcal/mol): -1489.075719455
Atomization enthalpy at 298.15 K (kcal/mol): -1497.373270962
Atomization free energy at 298.15 K (kcal/mol): -1380.035363052