Molecule SMILES: CCC1(C)NC(=O)C1C
Rotational constants A, B, C (GHz): 2.36001, 1.18755, 1.07896
Dipole moment mu (Debye): 3.8863
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1295.7946
Zero-point vibrational energy (Hartree): 0.192382
Internal energy at 0 K (Hartree): -404.388923
Internal energy at 298.15 K (Hartree): -404.378593
Enthalpy at 298.15 K (Hartree): -404.377649
Free energy at 298.15 K (Hartree): -404.424101
Heat capacity at 298.15 K (cal/mol K): 38.298
Atomization energy at 0 K (kcal/mol): -2076.75986077
Atomization energy at 298.15 K (kcal/mol): -2089.8302457311
Atomization enthalpy at 298.15 K (kcal/mol): -2102.278141764
Atomization free energy at 298.15 K (kcal/mol): -1929.214924618