Molecule SMILES: OC1CNCC(=O)C1O
Rotational constants A, B, C (GHz): 2.30153, 1.54094, 1.15708
Dipole moment mu (Debye): 1.2053
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1091.8671
Zero-point vibrational energy (Hartree): 0.148748
Internal energy at 0 K (Hartree): -476.227995
Internal energy at 298.15 K (Hartree): -476.21942
Enthalpy at 298.15 K (Hartree): -476.218476
Free energy at 298.15 K (Hartree): -476.261108
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1703.1096267201
Atomization energy at 298.15 K (kcal/mol): -1713.725823982
Atomization enthalpy at 298.15 K (kcal/mol): -1723.801735995
Atomization free energy at 298.15 K (kcal/mol): -1580.498760683