Molecule SMILES: OC1CNCC(=O)OC1
Rotational constants A, B, C (GHz): 3.02887, 1.24803, 0.95136
Dipole moment mu (Debye): 3.1045
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1202.8305
Zero-point vibrational energy (Hartree): 0.149048
Internal energy at 0 K (Hartree): -476.238132
Internal energy at 298.15 K (Hartree): -476.229745
Enthalpy at 298.15 K (Hartree): -476.228801
Free energy at 298.15 K (Hartree): -476.271202
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1709.4706854531
Atomization energy at 298.15 K (kcal/mol): -1720.204854407
Atomization enthalpy at 298.15 K (kcal/mol): -1730.28076642
Atomization free energy at 298.15 K (kcal/mol): -1586.8328365291