Molecule SMILES: CC12OC(C3NC13)C2=O
Rotational constants A, B, C (GHz): 2.65514, 1.88287, 1.45342
Dipole moment mu (Debye): 2.8263
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 925.0559
Zero-point vibrational energy (Hartree): 0.124194
Internal energy at 0 K (Hartree): -437.832326
Internal energy at 298.15 K (Hartree): -437.825029
Enthalpy at 298.15 K (Hartree): -437.824085
Free energy at 298.15 K (Hartree): -437.863887
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1591.8422408761
Atomization energy at 298.15 K (kcal/mol): -1601.483916661
Atomization enthalpy at 298.15 K (kcal/mol): -1610.373836664
Atomization free energy at 298.15 K (kcal/mol): -1481.8844663151