Molecule SMILES: OCCC1NCC1=O
Rotational constants A, B, C (GHz): 4.40536, 1.0564, 0.90076
Dipole moment mu (Debye): 2.7037
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1247.0645
Zero-point vibrational energy (Hartree): 0.141242
Internal energy at 0 K (Hartree): -400.982189
Internal energy at 298.15 K (Hartree): -400.973682
Enthalpy at 298.15 K (Hartree): -400.972738
Free energy at 298.15 K (Hartree): -401.015985
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1589.388053177
Atomization energy at 298.15 K (kcal/mol): -1599.158368307
Atomization enthalpy at 298.15 K (kcal/mol): -1608.641911824
Atomization free energy at 298.15 K (kcal/mol): -1476.5889178641