Molecule SMILES: OC1CC2(O)C3CN3C12
Rotational constants A, B, C (GHz): 2.4916, 1.82556, 1.33421
Dipole moment mu (Debye): 3.4507
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 984.3021
Zero-point vibrational energy (Hartree): 0.147007
Internal energy at 0 K (Hartree): -438.995101
Internal energy at 298.15 K (Hartree): -438.987145
Enthalpy at 298.15 K (Hartree): -438.9862
Free energy at 298.15 K (Hartree): -439.026931
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1693.642398437
Atomization energy at 298.15 K (kcal/mol): -1704.647651279
Atomization enthalpy at 298.15 K (kcal/mol): -1714.722935783
Atomization free energy at 298.15 K (kcal/mol): -1570.482462025