Molecule SMILES: NC(=O)C12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.40039, 1.43173, 1.21504
Dipole moment mu (Debye): 3.2707
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1048.7504
Zero-point vibrational energy (Hartree): 0.148637
Internal energy at 0 K (Hartree): -401.931531
Internal energy at 298.15 K (Hartree): -401.923578
Enthalpy at 298.15 K (Hartree): -401.922634
Free energy at 298.15 K (Hartree): -401.964779
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1790.42750407
Atomization energy at 298.15 K (kcal/mol): -1801.435266948
Atomization enthalpy at 298.15 K (kcal/mol): -1811.511178961
Atomization free energy at 298.15 K (kcal/mol): -1668.413399092