Molecule SMILES: CCC1(CC1)NC(=O)C
Rotational constants A, B, C (GHz): 2.23346, 1.18601, 0.99686
Dipole moment mu (Debye): 3.2307
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1356.5934
Zero-point vibrational energy (Hartree): 0.192148
Internal energy at 0 K (Hartree): -404.379622
Internal energy at 298.15 K (Hartree): -404.369017
Enthalpy at 298.15 K (Hartree): -404.368073
Free energy at 298.15 K (Hartree): -404.416111
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -2070.923399561
Atomization energy at 298.15 K (kcal/mol): -2083.821219547
Atomization enthalpy at 298.15 K (kcal/mol): -2096.26911558
Atomization free energy at 298.15 K (kcal/mol): -1924.2011277081