Molecule SMILES: OCC1CC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.08173, 1.302, 1.11724
Dipole moment mu (Debye): 3.8915
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1118.8782
Zero-point vibrational energy (Hartree): 0.148099
Internal energy at 0 K (Hartree): -439.077362
Internal energy at 298.15 K (Hartree): -439.069149
Enthalpy at 298.15 K (Hartree): -439.068204
Free energy at 298.15 K (Hartree): -439.110245
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1745.2619162861
Atomization energy at 298.15 K (kcal/mol): -1756.1058993151
Atomization enthalpy at 298.15 K (kcal/mol): -1766.181183819
Atomization free energy at 298.15 K (kcal/mol): -1622.762746851