Molecule SMILES: CC1(C=O)C2C3CN3C12
Rotational constants A, B, C (GHz): 4.05483, 1.22283, 1.08588
Dipole moment mu (Debye): 2.3057
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1122.965
Zero-point vibrational energy (Hartree): 0.146936
Internal energy at 0 K (Hartree): -401.858556
Internal energy at 298.15 K (Hartree): -401.850692
Enthalpy at 298.15 K (Hartree): -401.849748
Free energy at 298.15 K (Hartree): -401.890709
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1744.6350347951
Atomization energy at 298.15 K (kcal/mol): -1755.698645974
Atomization enthalpy at 298.15 K (kcal/mol): -1765.774557987
Atomization free energy at 298.15 K (kcal/mol): -1621.933807462