Molecule SMILES: OCC(=O)C1C2CCN12
Rotational constants A, B, C (GHz): 4.12511, 1.0281, 0.9416
Dipole moment mu (Debye): 2.4001
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1272.086
Zero-point vibrational energy (Hartree): 0.147292
Internal energy at 0 K (Hartree): -439.043812
Internal energy at 298.15 K (Hartree): -439.035474
Enthalpy at 298.15 K (Hartree): -439.03453
Free energy at 298.15 K (Hartree): -439.077388
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1724.2089893361
Atomization energy at 298.15 K (kcal/mol): -1734.97453374
Atomization enthalpy at 298.15 K (kcal/mol): -1745.050445753
Atomization free energy at 298.15 K (kcal/mol): -1602.144683638