Molecule SMILES: CC(C=O)C12CCC1N2
Rotational constants A, B, C (GHz): 2.57055, 1.21868, 1.05938
Dipole moment mu (Debye): 3.158
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1236.5523
Zero-point vibrational energy (Hartree): 0.169906
Internal energy at 0 K (Hartree): -403.117929
Internal energy at 298.15 K (Hartree): -403.108765
Enthalpy at 298.15 K (Hartree): -403.107821
Free energy at 298.15 K (Hartree): -403.152962
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1907.0513067381
Atomization energy at 298.15 K (kcal/mol): -1919.076261705
Atomization enthalpy at 298.15 K (kcal/mol): -1930.338165728
Atomization free energy at 298.15 K (kcal/mol): -1772.786343553