Molecule SMILES: CC(O)C12CC3C(C1)N23
Rotational constants A, B, C (GHz): 3.16663, 1.37878, 1.23655
Dipole moment mu (Debye): 1.748
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1093.0272
Zero-point vibrational energy (Hartree): 0.171287
Internal energy at 0 K (Hartree): -403.091336
Internal energy at 298.15 K (Hartree): -403.083023
Enthalpy at 298.15 K (Hartree): -403.082079
Free energy at 298.15 K (Hartree): -403.124193
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1890.3639599011
Atomization energy at 298.15 K (kcal/mol): -1902.9229250271
Atomization enthalpy at 298.15 K (kcal/mol): -1914.18482905
Atomization free energy at 298.15 K (kcal/mol): -1754.733537132