Molecule SMILES: CCC1(C)C(C=O)N1C
Rotational constants A, B, C (GHz): 2.07496, 1.31735, 1.21102
Dipole moment mu (Debye): 1.719
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1231.22
Zero-point vibrational energy (Hartree): 0.191273
Internal energy at 0 K (Hartree): -404.33493
Internal energy at 298.15 K (Hartree): -404.324451
Enthalpy at 298.15 K (Hartree): -404.323507
Free energy at 298.15 K (Hartree): -404.36975
Heat capacity at 298.15 K (cal/mol K): 38.446
Atomization energy at 0 K (kcal/mol): -2042.8787673331
Atomization energy at 298.15 K (kcal/mol): -2055.8556534531
Atomization enthalpy at 298.15 K (kcal/mol): -2068.303549486
Atomization free energy at 298.15 K (kcal/mol): -1895.1091829591