Molecule SMILES: OC12CN3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.71388, 1.98355, 1.40321
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 911.8873
Zero-point vibrational energy (Hartree): 0.124992
Internal energy at 0 K (Hartree): -437.832422
Internal energy at 298.15 K (Hartree): -437.825382
Enthalpy at 298.15 K (Hartree): -437.824438
Free energy at 298.15 K (Hartree): -437.863679
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1591.9024817401
Atomization energy at 298.15 K (kcal/mol): -1601.705427338
Atomization enthalpy at 298.15 K (kcal/mol): -1610.595347341
Atomization free energy at 298.15 K (kcal/mol): -1481.753944443