Molecule SMILES: OC12CC3C1NC2C3=O
Rotational constants A, B, C (GHz): 3.03654, 1.68229, 1.50017
Dipole moment mu (Debye): 3.431
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 908.3568
Zero-point vibrational energy (Hartree): 0.125573
Internal energy at 0 K (Hartree): -437.838876
Internal energy at 298.15 K (Hartree): -437.831988
Enthalpy at 298.15 K (Hartree): -437.831043
Free energy at 298.15 K (Hartree): -437.869837
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1595.9524248261
Atomization energy at 298.15 K (kcal/mol): -1605.850751792
Atomization enthalpy at 298.15 K (kcal/mol): -1614.740044286
Atomization free energy at 298.15 K (kcal/mol): -1485.618144865