Molecule SMILES: OCCC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 4.88452, 0.8108, 0.76618
Dipole moment mu (Debye): 4.9392
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1472.5925
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -439.060562
Internal energy at 298.15 K (Hartree): -439.051663
Enthalpy at 298.15 K (Hartree): -439.050719
Free energy at 298.15 K (Hartree): -439.094893
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1734.719765086
Atomization energy at 298.15 K (kcal/mol): -1745.1332769411
Atomization enthalpy at 298.15 K (kcal/mol): -1755.209188954
Atomization free energy at 298.15 K (kcal/mol): -1613.129228683