Molecule SMILES: OCC1NC11CCC1=O
Rotational constants A, B, C (GHz): 3.47295, 0.99738, 0.87417
Dipole moment mu (Debye): 1.9753
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1337.8808
Zero-point vibrational energy (Hartree): 0.146951
Internal energy at 0 K (Hartree): -439.06205
Internal energy at 298.15 K (Hartree): -439.053172
Enthalpy at 298.15 K (Hartree): -439.052228
Free energy at 298.15 K (Hartree): -439.096353
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1735.653498478
Atomization energy at 298.15 K (kcal/mol): -1746.080188022
Atomization enthalpy at 298.15 K (kcal/mol): -1756.156100035
Atomization free energy at 298.15 K (kcal/mol): -1614.0453918231