Molecule SMILES: OCC1NC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.00818, 1.30578, 1.01278
Dipole moment mu (Debye): 5.8
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1154.5525
Zero-point vibrational energy (Hartree): 0.137364
Internal energy at 0 K (Hartree): -455.152837
Internal energy at 298.15 K (Hartree): -455.144698
Enthalpy at 298.15 K (Hartree): -455.143754
Free energy at 298.15 K (Hartree): -455.185904
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1644.018986717
Atomization energy at 298.15 K (kcal/mol): -1654.0202251591
Atomization enthalpy at 298.15 K (kcal/mol): -1663.503141167
Atomization free energy at 298.15 K (kcal/mol): -1528.012652905