Molecule SMILES: CC12CN3C(C13)C(=O)C2
Rotational constants A, B, C (GHz): 2.96928, 1.65393, 1.3128
Dipole moment mu (Debye): 3.4877
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1000.2779
Zero-point vibrational energy (Hartree): 0.148404
Internal energy at 0 K (Hartree): -401.934227
Internal energy at 298.15 K (Hartree): -401.92688
Enthalpy at 298.15 K (Hartree): -401.925935
Free energy at 298.15 K (Hartree): -401.965693
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1792.1192683341
Atomization energy at 298.15 K (kcal/mol): -1803.507301666
Atomization enthalpy at 298.15 K (kcal/mol): -1813.58258617
Atomization free energy at 298.15 K (kcal/mol): -1668.986942318