Molecule SMILES: OCC1CN1CCC=O
Rotational constants A, B, C (GHz): 3.18386, 0.75394, 0.67704
Dipole moment mu (Debye): 3.9628
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1675.652
Zero-point vibrational energy (Hartree): 0.168446
Internal energy at 0 K (Hartree): -440.248391
Internal energy at 298.15 K (Hartree): -440.23824
Enthalpy at 298.15 K (Hartree): -440.237296
Free energy at 298.15 K (Hartree): -440.284921
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -1852.2415331331
Atomization energy at 298.15 K (kcal/mol): -1863.646509208
Atomization enthalpy at 298.15 K (kcal/mol): -1874.908413231
Atomization free energy at 298.15 K (kcal/mol): -1718.659927249