Molecule SMILES: OCC12CCC(=O)C1N2
Rotational constants A, B, C (GHz): 3.86953, 1.09592, 0.9808
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1212.553
Zero-point vibrational energy (Hartree): 0.148585
Internal energy at 0 K (Hartree): -439.088135
Internal energy at 298.15 K (Hartree): -439.07985
Enthalpy at 298.15 K (Hartree): -439.078906
Free energy at 298.15 K (Hartree): -439.121401
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1752.0220707431
Atomization energy at 298.15 K (kcal/mol): -1762.8208731241
Atomization enthalpy at 298.15 K (kcal/mol): -1772.896785137
Atomization free energy at 298.15 K (kcal/mol): -1629.7632372551