Molecule SMILES: CC(O)C12C3C4C1N4C23
Rotational constants A, B, C (GHz): 3.57027, 1.31928, 1.22051
Dipole moment mu (Debye): 0.8471
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1075.1403
Zero-point vibrational energy (Hartree): 0.146357
Internal energy at 0 K (Hartree): -401.81701
Internal energy at 298.15 K (Hartree): -401.808946
Enthalpy at 298.15 K (Hartree): -401.808002
Free energy at 298.15 K (Hartree): -401.849814
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1718.564545881
Atomization energy at 298.15 K (kcal/mol): -1729.50265526
Atomization enthalpy at 298.15 K (kcal/mol): -1739.578567273
Atomization free energy at 298.15 K (kcal/mol): -1596.271826907