Molecule SMILES: OCC12CCN1C(=O)C2
Rotational constants A, B, C (GHz): 3.08664, 1.30925, 1.07671
Dipole moment mu (Debye): 3.8662
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1135.6142
Zero-point vibrational energy (Hartree): 0.147294
Internal energy at 0 K (Hartree): -439.069229
Internal energy at 298.15 K (Hartree): -439.060771
Enthalpy at 298.15 K (Hartree): -439.059827
Free energy at 298.15 K (Hartree): -439.102577
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1740.1583855891
Atomization energy at 298.15 K (kcal/mol): -1750.8486289131
Atomization enthalpy at 298.15 K (kcal/mol): -1760.924540926
Atomization free energy at 298.15 K (kcal/mol): -1617.9510078391