Molecule SMILES: OCC1C2N1CCC2=O
Rotational constants A, B, C (GHz): 2.78181, 1.27638, 1.18959
Dipole moment mu (Debye): 2.4147
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1115.4371
Zero-point vibrational energy (Hartree): 0.148041
Internal energy at 0 K (Hartree): -439.070967
Internal energy at 298.15 K (Hartree): -439.062657
Enthalpy at 298.15 K (Hartree): -439.061713
Free energy at 298.15 K (Hartree): -439.104285
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1741.248996231
Atomization energy at 298.15 K (kcal/mol): -1752.0321108871
Atomization enthalpy at 298.15 K (kcal/mol): -1762.1080229
Atomization free energy at 298.15 K (kcal/mol): -1619.0227932111