Molecule SMILES: CC(C)CC(=O)N
Rotational constants A, B, C (GHz): 4.79558, 1.49909, 1.38222
Dipole moment mu (Debye): 3.3356
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 953.6413
Zero-point vibrational energy (Hartree): 0.158321
Internal energy at 0 K (Hartree): -327.026688
Internal energy at 298.15 K (Hartree): -327.017676
Enthalpy at 298.15 K (Hartree): -327.016732
Free energy at 298.15 K (Hartree): -327.060725
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1657.492859965
Atomization energy at 298.15 K (kcal/mol): -1667.834835794
Atomization enthalpy at 298.15 K (kcal/mol): -1677.912002825
Atomization free energy at 298.15 K (kcal/mol): -1540.8571346261